PubChemLite - Welwitindolinone c isothiocyanate (C21H19ClN2O2S)

Structural Information

Molecular Formula

SMILES

C[C@]1(C(=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/C21H19ClN2O2S/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/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16+,20+,21+/m0/s1

InChIKey

AVHUCHOOGRXBJM-CDHZIWFJSA-N

Compound name

(2S,3S,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-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]+	399.09285	190.5
[M+Na]+	421.07479	202.3
[M-H]-	397.07829	194.5
[M+NH4]+	416.11939	212.5
[M+K]+	437.04873	195.8
[M+H-H2O]+	381.08283	185.8
[M+HCOO]-	443.08377	196.5
[M+CH3COO]-	457.09942	200.2
[M+Na-2H]-	419.06024	193.7
[M]+	398.08502	193.7
[M]-	398.08612	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.09285

190.5

[M+Na]+

421.07479

202.3

[M-H]-

397.07829

194.5

[M+NH4]+

416.11939

212.5

[M+K]+

437.04873

195.8

[M+H-H2O]+

381.08283

185.8

[M+HCOO]-

443.08377

196.5

[M+CH3COO]-

457.09942

200.2

[M+Na-2H]-

419.06024

193.7

[M]+

398.08502

193.7

[M]-

398.08612

193.7

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

Welwitindolinone c isothiocyanate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe