CID 57434136

4-chlorothieno[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C7H3ClN2O2S
SMILES
C1=C(SC2=C1C(=NC=N2)Cl)C(=O)O
InChI
InChI=1S/C7H3ClN2O2S/c8-5-3-1-4(7(11)12)13-6(3)10-2-9-5/h1-2H,(H,11,12)
InChIKey
ZWZIELMLHCTSQY-UHFFFAOYSA-N
Compound name
4-chlorothieno[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

213.96037 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.967646 137.2
[M+Na]+ 236.949588 150.3
[M-H]- 212.953094 139.5
[M+NH4]+ 231.994193 157.4
[M+K]+ 252.923528 145.7
[M+H-H2O]+ 196.957630 132.4
[M+HCOO]- 258.958571 150.4
[M+CH3COO]- 272.974221 151.3
[M+Na-2H]- 234.935036 141.5
[M]+ 213.95982142 143.2
[M]- 213.96091858 143.2
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