PubChemLite - N-methylwelwitindolinone c isothiocyanate (C22H21ClN2O2S)

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)N(C4=CC=C3)C)N=C=S)Cl)C=C

InChI

InChI=1S/C22H21ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-10,13,17H,1H2,2-5H3/t13-,17+,21+,22+/m0/s1

InChIKey

ULCGNHFUBLOLRR-YLBNWIERSA-N

Compound name

(2S,3S,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7,10-tetramethyl-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]+	413.10851	192.8
[M+Na]+	435.09045	205.2
[M-H]-	411.09395	198.1
[M+NH4]+	430.13505	215.0
[M+K]+	451.06439	199.3
[M+H-H2O]+	395.09849	187.8
[M+HCOO]-	457.09943	199.7
[M+CH3COO]-	471.11508	203.0
[M+Na-2H]-	433.07590	195.4
[M]+	412.10068	198.2
[M]-	412.10178	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.10851

192.8

[M+Na]+

435.09045

205.2

[M-H]-

411.09395

198.1

[M+NH4]+

430.13505

215.0

[M+K]+

451.06439

199.3

[M+H-H2O]+

395.09849

187.8

[M+HCOO]-

457.09943

199.7

[M+CH3COO]-

471.11508

203.0

[M+Na-2H]-

433.07590

195.4

[M]+

412.10068

198.2

[M]-

412.10178

198.2

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

N-methylwelwitindolinone c isothiocyanate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe