CID 135434680

2-(4-{[(benzothiazol-2-ylmethyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H13N5O5S2
SMILES
C1=CC=C2C(=C1)N=C(S2)CNC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C18H13N5O5S2/c24-14-13(17(26)27)22-15(23-16(14)25)8-6-29-7-10(8)21-18(28)19-5-12-20-9-3-1-2-4-11(9)30-12/h1-4,6-7,24H,5H2,(H,26,27)(H2,19,21,28)(H,22,23,25)
InChIKey
JCSXQQPQFCKKMB-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzothiazol-2-ylmethylcarbamoylamino)thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.0358 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04308 193.3
[M+Na]+ 466.02502 202.5
[M-H]- 442.02852 198.5
[M+NH4]+ 461.06962 201.6
[M+K]+ 481.99896 195.6
[M+H-H2O]+ 426.03306 187.6
[M+HCOO]- 488.03400 203.9
[M+CH3COO]- 502.04965 201.7
[M+Na-2H]- 464.01047 194.0
[M]+ 443.03525 197.7
[M]- 443.03635 197.7
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.