CID 3003941

Nsc337740

Structural Information

Molecular Formula
C18H17N3O3S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=C(C3=C(CCCC3)C(=S)S2)C#N
InChI
InChI=1S/C18H17N3O3S3/c1-11-6-8-12(9-7-11)27(23,24)21-18(22)20-16-15(10-19)13-4-2-3-5-14(13)17(25)26-16/h6-9H,2-5H2,1H3,(H2,20,21,22)
InChIKey
TVWPFJFCCRUDKX-UHFFFAOYSA-N
Compound name
1-(4-cyano-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-3-(4-methylphenyl)sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.0432 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.05048 211.2
[M+Na]+ 442.03242 219.7
[M-H]- 418.03592 215.9
[M+NH4]+ 437.07702 220.9
[M+K]+ 458.00636 211.0
[M+H-H2O]+ 402.04046 198.5
[M+HCOO]- 464.04140 212.5
[M+CH3COO]- 478.05705 231.3
[M+Na-2H]- 440.01787 212.6
[M]+ 419.04265 205.6
[M]- 419.04375 205.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.