CID 1897655

4-amino-2-mercaptopyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C5H5N3O2S
SMILES
C1=NC(=S)NC(=C1C(=O)O)N
InChI
InChI=1S/C5H5N3O2S/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
InChIKey
DRCCUWZDHQOJQA-UHFFFAOYSA-N
Compound name
6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

171.01025 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.01753 131.6
[M+Na]+ 193.99947 141.1
[M-H]- 170.00297 130.3
[M+NH4]+ 189.04407 148.0
[M+K]+ 209.97341 136.6
[M+H-H2O]+ 154.00751 125.4
[M+HCOO]- 216.00845 146.6
[M+CH3COO]- 230.02410 173.4
[M+Na-2H]- 191.98492 134.3
[M]+ 171.00970 129.2
[M]- 171.01080 129.2
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

patents stripe