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	193.1
[M+Na]+	423.06530	206.5
[M+NH4]+	418.10990	199.4
[M+K]+	439.03924	202.1
[M-H]-	399.06880	195.0
[M+Na-2H]-	421.05075	196.8
[M]+	400.07553	196.3
[M]-	400.07663	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.08336

193.1

[M+Na]+

423.06530

206.5

[M+NH4]+

418.10990

199.4

[M+K]+

439.03924

202.1

[M-H]-

399.06880

195.0

[M+Na-2H]-

421.05075

196.8

[M]+

400.07553

196.3

[M]-

400.07663

196.3

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

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