CID 384326

Nsc674010

Structural Information

Molecular Formula
C13H18ClN3O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NCC(CN2)(C)C
InChI
InChI=1S/C13H18ClN3O2S2/c1-8-4-11(10(20)5-9(8)14)21(18,19)17-12-15-6-13(2,3)7-16-12/h4-5,20H,6-7H2,1-3H3,(H2,15,16,17)
InChIKey
ZWNXHDMZYQHODZ-UHFFFAOYSA-N
Compound name
4-chloro-N-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.06018 171.6
[M+Na]+ 370.04212 180.6
[M-H]- 346.04562 174.3
[M+NH4]+ 365.08672 185.2
[M+K]+ 386.01606 173.2
[M+H-H2O]+ 330.05016 166.2
[M+HCOO]- 392.05110 174.4
[M+CH3COO]- 406.06675 205.9
[M+Na-2H]- 368.02757 173.7
[M]+ 347.05235 173.6
[M]- 347.05345 173.6
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.