CID 2095906

744204-83-9

Structural Information

Molecular Formula
C19H12N2O3S
SMILES
C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C19H12N2O3S/c22-17-15-14(11-4-2-1-3-5-11)10-25-18(15)21-16(20-17)12-6-8-13(9-7-12)19(23)24/h1-10H,(H,23,24)(H,20,21,22)
InChIKey
YSLVSHXCUREOBY-UHFFFAOYSA-N
Compound name
4-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

348.05685 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06413 178.4
[M+Na]+ 371.04607 189.6
[M-H]- 347.04957 185.6
[M+NH4]+ 366.09067 190.9
[M+K]+ 387.02001 181.9
[M+H-H2O]+ 331.05411 170.4
[M+HCOO]- 393.05505 194.0
[M+CH3COO]- 407.07070 189.4
[M+Na-2H]- 369.03152 180.4
[M]+ 348.05630 181.4
[M]- 348.05740 181.4
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.