PubChemLite - 350497-94-8 (C27H27ClF3N3OS)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=C(C=CC(=C3)C(F)(F)F)Cl)N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)C1)C

InChI

InChI=1S/C27H27ClF3N3OS/c1-25(2,3)21-9-8-20(36-21)22-15(13-32)24(33)34(18-11-26(4,5)12-19(35)23(18)22)17-10-14(27(29,30)31)6-7-16(17)28/h6-10,22H,11-12,33H2,1-5H3

InChIKey

GORRGNHIJOQHQG-UHFFFAOYSA-N

Compound name

2-amino-4-(5-tert-butylthiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

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]+	534.15883	233.6
[M+Na]+	556.14077	246.1
[M-H]-	532.14427	237.4
[M+NH4]+	551.18537	243.3
[M+K]+	572.11471	235.1
[M+H-H2O]+	516.14881	218.6
[M+HCOO]-	578.14975	233.0
[M+CH3COO]-	592.16540	254.0
[M+Na-2H]-	554.12622	227.7
[M]+	533.15100	228.6
[M]-	533.15210	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.15883

233.6

[M+Na]+

556.14077

246.1

[M-H]-

532.14427

237.4

[M+NH4]+

551.18537

243.3

[M+K]+

572.11471

235.1

[M+H-H2O]+

516.14881

218.6

[M+HCOO]-

578.14975

233.0

[M+CH3COO]-

592.16540

254.0

[M+Na-2H]-

554.12622

227.7

[M]+

533.15100

228.6

[M]-

533.15210

228.6

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

350497-94-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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