PubChemLite - Welwitindolinone b isothiocyanate (C21H21ClN2O2S)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H](C[C@H]2C(=O)[C@@]1(C3=C4[C@@H](C2(C)C)C(=O)NC4=CC=C3)N=C=S)Cl)C=C

InChI

InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16+,20+,21+/m0/s1

InChIKey

VLJMTNLRJHJRGI-VCOCTOFQSA-N

Compound name

(2S,3S,4R,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione

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]+	401.10851	191.0
[M+Na]+	423.09045	201.8
[M-H]-	399.09395	194.4
[M+NH4]+	418.13505	212.7
[M+K]+	439.06439	195.3
[M+H-H2O]+	383.09849	186.3
[M+HCOO]-	445.09943	195.5
[M+CH3COO]-	459.11508	200.1
[M+Na-2H]-	421.07590	193.4
[M]+	400.10068	192.8
[M]-	400.10178	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.10851

191.0

[M+Na]+

423.09045

201.8

[M-H]-

399.09395

194.4

[M+NH4]+

418.13505

212.7

[M+K]+

439.06439

195.3

[M+H-H2O]+

383.09849

186.3

[M+HCOO]-

445.09943

195.5

[M+CH3COO]-

459.11508

200.1

[M+Na-2H]-

421.07590

193.4

[M]+

400.10068

192.8

[M]-

400.10178

192.8

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

Welwitindolinone b isothiocyanate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe