PubChemLite - Nsc658496 (C21H11NO6S2)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)/C=C/4\C(=O)C5=CC=CC=C5OC4=O

InChI

InChI=1S/C21H11NO6S2/c23-18-12-3-1-2-4-14(12)28-20(25)13(18)9-22-19(24)17(30-21(22)29)8-11-5-6-15-16(7-11)27-10-26-15/h1-9H,10H2/b13-9+,17-8-

InChIKey

SMWXVSXJSFPHNB-KMVWJNANSA-N

Compound name

(3E)-3-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-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]+	438.01006	199.7
[M+Na]+	459.99200	210.6
[M-H]-	435.99550	212.3
[M+NH4]+	455.03660	210.8
[M+K]+	475.96594	207.3
[M+H-H2O]+	420.00004	196.8
[M+HCOO]-	482.00098	206.8
[M+CH3COO]-	496.01663	210.0
[M+Na-2H]-	457.97745	196.7
[M]+	437.00223	204.3
[M]-	437.00333	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.01006

199.7

[M+Na]+

459.99200

210.6

[M-H]-

435.99550

212.3

[M+NH4]+

455.03660

210.8

[M+K]+

475.96594

207.3

[M+H-H2O]+

420.00004

196.8

[M+HCOO]-

482.00098

206.8

[M+CH3COO]-

496.01663

210.0

[M+Na-2H]-

457.97745

196.7

[M]+

437.00223

204.3

[M]-

437.00333

204.3

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

Nsc658496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe