PubChemLite - 202592-23-2 (C19H17ClN4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)Cl)C

InChI

InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1

InChIKey

LJOSBOOJFIRCSO-AWEZNQCLSA-N

Compound name

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

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]+	401.08336	194.5
[M+Na]+	423.06530	208.3
[M-H]-	399.06880	200.7
[M+NH4]+	418.10990	207.4
[M+K]+	439.03924	205.2
[M+H-H2O]+	383.07334	186.3
[M+HCOO]-	445.07428	203.3
[M+CH3COO]-	459.08993	204.8
[M+Na-2H]-	421.05075	191.1
[M]+	400.07553	201.4
[M]-	400.07663	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.08336

194.5

[M+Na]+

423.06530

208.3

[M-H]-

399.06880

200.7

[M+NH4]+

418.10990

207.4

[M+K]+

439.03924

205.2

[M+H-H2O]+

383.07334

186.3

[M+HCOO]-

445.07428

203.3

[M+CH3COO]-

459.08993

204.8

[M+Na-2H]-

421.05075

191.1

[M]+

400.07553

201.4

[M]-

400.07663

201.4

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

202592-23-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe