CID 384327

Nsc674011

Structural Information

Molecular Formula
C13H18ClN3O2S2
SMILES
CCC1CCN=C(N1)NS(=O)(=O)C2=C(C=C(C(=C2)C)Cl)S
InChI
InChI=1S/C13H18ClN3O2S2/c1-3-9-4-5-15-13(16-9)17-21(18,19)12-6-8(2)10(14)7-11(12)20/h6-7,9,20H,3-5H2,1-2H3,(H2,15,16,17)
InChIKey
HDQWSHVXUAUTSK-UHFFFAOYSA-N
Compound name
4-chloro-N-(6-ethyl-1,4,5,6-tetrahydropyrimidin-2-yl)-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.0529 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.06018 174.1
[M+Na]+ 370.04212 182.4
[M-H]- 346.04562 176.6
[M+NH4]+ 365.08672 185.7
[M+K]+ 386.01606 174.4
[M+H-H2O]+ 330.05016 167.7
[M+HCOO]- 392.05110 176.8
[M+CH3COO]- 406.06675 206.3
[M+Na-2H]- 368.02757 174.1
[M]+ 347.05235 175.5
[M]- 347.05345 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.