CID 2384232

726151-17-3

Structural Information

Molecular Formula
C15H12N2O2S2
SMILES
CC1=C(SC2=C1C(=NC=N2)SC3=CC=CC=C3C(=O)O)C
InChI
InChI=1S/C15H12N2O2S2/c1-8-9(2)20-13-12(8)14(17-7-16-13)21-11-6-4-3-5-10(11)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKey
TZPXEPYUAQIFRO-UHFFFAOYSA-N
Compound name
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

316.03403 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04131 167.4
[M+Na]+ 339.02325 179.8
[M-H]- 315.02675 172.5
[M+NH4]+ 334.06785 183.1
[M+K]+ 354.99719 173.0
[M+H-H2O]+ 299.03129 161.3
[M+HCOO]- 361.03223 178.8
[M+CH3COO]- 375.04788 179.3
[M+Na-2H]- 337.00870 167.8
[M]+ 316.03348 173.8
[M]- 316.03458 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.