PubChemLite - 12-epi-fischerindole g (C21H23ClN2)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)Cl)C=C

InChI

InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1

InChIKey

ADPQVXWEVQETCB-AGPIPWNKSA-N

Compound name

(6aS,8R,9S,10R,10aS)-8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]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	193.3
[M+Na]+	361.14419	207.7
[M-H]-	337.14769	195.2
[M+NH4]+	356.18879	213.8
[M+K]+	377.11813	187.6
[M+H-H2O]+	321.15223	185.9
[M+HCOO]-	383.15317	201.1
[M+CH3COO]-	397.16882	211.3
[M+Na-2H]-	359.12964	193.8
[M]+	338.15442	186.4
[M]-	338.15552	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.16225

193.3

[M+Na]+

361.14419

207.7

[M-H]-

337.14769

195.2

[M+NH4]+

356.18879

213.8

[M+K]+

377.11813

187.6

[M+H-H2O]+

321.15223

185.9

[M+HCOO]-

383.15317

201.1

[M+CH3COO]-

397.16882

211.3

[M+Na-2H]-

359.12964

193.8

[M]+

338.15442

186.4

[M]-

338.15552

186.4

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

12-epi-fischerindole g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe