CID 135434140

4-[(2,4-diamino-6-oxo-1h-pyrimidin-5-yl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C11H10N4O3S
SMILES
C1=CC(=CC=C1C(=O)O)SC2=C(N=C(NC2=O)N)N
InChI
InChI=1S/C11H10N4O3S/c12-8-7(9(16)15-11(13)14-8)19-6-3-1-5(2-4-6)10(17)18/h1-4H,(H,17,18)(H5,12,13,14,15,16)
InChIKey
WKXSJDCMKRYZDQ-UHFFFAOYSA-N
Compound name
4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.04736 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05464 159.3
[M+Na]+ 301.03658 168.2
[M-H]- 277.04008 160.8
[M+NH4]+ 296.08118 170.7
[M+K]+ 317.01052 161.8
[M+H-H2O]+ 261.04462 151.3
[M+HCOO]- 323.04556 174.4
[M+CH3COO]- 337.06121 197.2
[M+Na-2H]- 299.02203 160.4
[M]+ 278.04681 157.2
[M]- 278.04791 157.2
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.