PubChemLite - 106106-76-7 (C21H15ClF3N3O)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2C3=C(N=CN3C4=C(C(=CC=C4)Cl)C(=O)N2C1)C5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C21H15ClF3N3O/c22-14-6-2-7-15-17(14)20(29)27-9-3-8-16(27)19-18(26-11-28(15)19)12-4-1-5-13(10-12)21(23,24)25/h1-2,4-7,10-11,16H,3,8-9H2/t16-/m0/s1

InChIKey

LTOOZZKQCYICST-INIZCTEOSA-N

Compound name

(7S)-14-chloro-5-[3-(trifluoromethyl)phenyl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-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]+	418.09285	194.2
[M+Na]+	440.07479	206.7
[M-H]-	416.07829	198.4
[M+NH4]+	435.11939	208.0
[M+K]+	456.04873	200.6
[M+H-H2O]+	400.08283	183.1
[M+HCOO]-	462.08377	201.6
[M+CH3COO]-	476.09942	203.2
[M+Na-2H]-	438.06024	193.3
[M]+	417.08502	191.4
[M]-	417.08612	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.09285

194.2

[M+Na]+

440.07479

206.7

[M-H]-

416.07829

198.4

[M+NH4]+

435.11939

208.0

[M+K]+

456.04873

200.6

[M+H-H2O]+

400.08283

183.1

[M+HCOO]-

462.08377

201.6

[M+CH3COO]-

476.09942

203.2

[M+Na-2H]-

438.06024

193.3

[M]+

417.08502

191.4

[M]-

417.08612

191.4

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

106106-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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