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]+ 317.041306 167.4
[M+Na]+ 339.023248 179.8
[M-H]- 315.026754 172.5
[M+NH4]+ 334.067853 183.1
[M+K]+ 354.997188 173.0
[M+H-H2O]+ 299.031290 161.3
[M+HCOO]- 361.032231 178.8
[M+CH3COO]- 375.047881 179.3
[M+Na-2H]- 337.008696 167.8
[M]+ 316.03348142 173.8
[M]- 316.03457858 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.