CID 4381491

N-(1,3-benzothiazol-2-yl)-5-chloro-2-(methylsulfonyl)pyrimidine-4-carboxamide

Structural Information

Molecular Formula
C13H9ClN4O3S2
SMILES
CS(=O)(=O)C1=NC=C(C(=N1)C(=O)NC2=NC3=CC=CC=C3S2)Cl
InChI
InChI=1S/C13H9ClN4O3S2/c1-23(20,21)13-15-6-7(14)10(17-13)11(19)18-12-16-8-4-2-3-5-9(8)22-12/h2-6H,1H3,(H,16,18,19)
InChIKey
RGHWFKOXQRLMFZ-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.98047 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.987746 178.6
[M+Na]+ 390.969688 191.3
[M-H]- 366.973194 183.9
[M+NH4]+ 386.014293 191.5
[M+K]+ 406.943628 184.3
[M+H-H2O]+ 350.977730 172.5
[M+HCOO]- 412.978671 186.1
[M+CH3COO]- 426.994321 189.5
[M+Na-2H]- 388.955136 182.4
[M]+ 367.97992142 186.4
[M]- 367.98101858 186.4
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.