PubChemLite - 101968-73-4 (C21H23ClN2)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1C[C@H]([C@]([C@@H]([C@@H]1C2=CNC3=CC=CC=C32)[N+]#[C-])(C)C=C)Cl

InChI

InChI=1S/C21H23ClN2/c1-6-21(4)18(22)11-15(13(2)3)19(20(21)23-5)16-12-24-17-10-8-7-9-14(16)17/h6-10,12,15,18-20,24H,1-2,11H2,3-4H3/t15-,18-,19+,20-,21+/m1/s1

InChIKey

IJEJDCXOVNHHAX-GRARQNNCSA-N

Compound name

3-[(1S,2R,3R,4R,6S)-4-chloro-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole

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]+	339.16225	192.6
[M+Na]+	361.14419	203.4
[M-H]-	337.14769	194.6
[M+NH4]+	356.18879	207.4
[M+K]+	377.11813	186.1
[M+H-H2O]+	321.15223	184.0
[M+HCOO]-	383.15317	200.5
[M+CH3COO]-	397.16882	210.7
[M+Na-2H]-	359.12964	191.0
[M]+	338.15442	183.0
[M]-	338.15552	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.16225

192.6

[M+Na]+

361.14419

203.4

[M-H]-

337.14769

194.6

[M+NH4]+

356.18879

207.4

[M+K]+

377.11813

186.1

[M+H-H2O]+

321.15223

184.0

[M+HCOO]-

383.15317

200.5

[M+CH3COO]-

397.16882

210.7

[M+Na-2H]-

359.12964

191.0

[M]+

338.15442

183.0

[M]-

338.15552

183.0

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

101968-73-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe