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]+ 368.98775 178.6
[M+Na]+ 390.96969 191.3
[M-H]- 366.97319 183.9
[M+NH4]+ 386.01429 191.5
[M+K]+ 406.94363 184.3
[M+H-H2O]+ 350.97773 172.5
[M+HCOO]- 412.97867 186.1
[M+CH3COO]- 426.99432 189.5
[M+Na-2H]- 388.95514 182.4
[M]+ 367.97992 186.4
[M]- 367.98102 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.