PubChemLite - (3r,4s)-3-[(4-aminophenyl)methoxy]-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one (C22H18ClF3N2O2)

Structural Information

Molecular Formula

SMILES

C1CC1C#C[C@]2([C@H](C(=O)NC3=C2C=C(C=C3)Cl)OCC4=CC=C(C=C4)N)C(F)(F)F

InChI

InChI=1S/C22H18ClF3N2O2/c23-15-5-8-18-17(11-15)21(22(24,25)26,10-9-13-1-2-13)19(20(29)28-18)30-12-14-3-6-16(27)7-4-14/h3-8,11,13,19H,1-2,12,27H2,(H,28,29)/t19-,21-/m0/s1

InChIKey

ZIKZZQSHSUKTEL-FPOVZHCZSA-N

Compound name

(3R,4S)-3-[(4-aminophenyl)methoxy]-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.10818	190.8
[M+Na]+	457.09012	207.2
[M-H]-	433.09362	193.6
[M+NH4]+	452.13472	198.0
[M+K]+	473.06406	192.9
[M+H-H2O]+	417.09816	178.4
[M+HCOO]-	479.09910	196.4
[M+CH3COO]-	493.11475	198.3
[M+Na-2H]-	455.07557	192.4
[M]+	434.10035	185.5
[M]-	434.10145	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.10818

190.8

[M+Na]+

457.09012

207.2

[M-H]-

433.09362

193.6

[M+NH4]+

452.13472

198.0

[M+K]+

473.06406

192.9

[M+H-H2O]+

417.09816

178.4

[M+HCOO]-

479.09910

196.4

[M+CH3COO]-

493.11475

198.3

[M+Na-2H]-

455.07557

192.4

[M]+

434.10035

185.5

[M]-

434.10145

185.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(3r,4s)-3-[(4-aminophenyl)methoxy]-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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