PubChemLite - Welwitindolinone a isonitrile (C21H21ClN2O)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H](C[C@H]2C(=C1[N+]#[C-])[C@]3(C2(C)C)C4=CC=CC=C4NC3=O)Cl)C=C

InChI

InChI=1S/C21H21ClN2O/c1-6-20(4)15(22)11-13-16(17(20)23-5)21(19(13,2)3)12-9-7-8-10-14(12)24-18(21)25/h6-10,13,15H,1,11H2,2-4H3,(H,24,25)/t13-,15+,20+,21+/m0/s1

InChIKey

XLRFBPJWPHKLJV-OKKVMHGVSA-N

Compound name

(3S,3'S,4'R,6'R)-4'-chloro-3'-ethenyl-2'-isocyano-3',7',7'-trimethylspiro[1H-indole-3,8'-bicyclo[4.2.0]oct-1-ene]-2-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]+	353.14153	186.0
[M+Na]+	375.12347	199.0
[M-H]-	351.12697	189.3
[M+NH4]+	370.16807	200.0
[M+K]+	391.09741	184.2
[M+H-H2O]+	335.13151	175.6
[M+HCOO]-	397.13245	192.7
[M+CH3COO]-	411.14810	215.0
[M+Na-2H]-	373.10892	188.5
[M]+	352.13370	186.7
[M]-	352.13480	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.14153

186.0

[M+Na]+

375.12347

199.0

[M-H]-

351.12697

189.3

[M+NH4]+

370.16807

200.0

[M+K]+

391.09741

184.2

[M+H-H2O]+

335.13151

175.6

[M+HCOO]-

397.13245

192.7

[M+CH3COO]-

411.14810

215.0

[M+Na-2H]-

373.10892

188.5

[M]+

352.13370

186.7

[M]-

352.13480

186.7

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

Welwitindolinone a isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe