CID 693084

3-({6-phenylthieno[2,3-d]pyrimidin-4-yl}amino)benzoic acid hydrochloride

Structural Information

Molecular Formula
C19H13N3O2S
SMILES
C1=CC=C(C=C1)C2=CC3=C(N=CN=C3S2)NC4=CC=CC(=C4)C(=O)O
InChI
InChI=1S/C19H13N3O2S/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17/h1-11H,(H,23,24)(H,20,21,22)
InChIKey
HKDXQXQGYQOLOD-UHFFFAOYSA-N
Compound name
3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

347.07285 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.08013 177.3
[M+Na]+ 370.06207 187.2
[M-H]- 346.06557 185.3
[M+NH4]+ 365.10667 190.0
[M+K]+ 386.03601 180.1
[M+H-H2O]+ 330.07011 168.6
[M+HCOO]- 392.07105 195.0
[M+CH3COO]- 406.08670 188.2
[M+Na-2H]- 368.04752 181.3
[M]+ 347.07230 180.3
[M]- 347.07340 180.3
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.