CID 1194670

4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4h)-yl]methyl}benzoic acid

Structural Information

Molecular Formula
C22H18N2O3S
SMILES
CCC1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C22H18N2O3S/c1-2-14-3-7-16(8-4-14)18-12-28-20-19(18)21(25)24(13-23-20)11-15-5-9-17(10-6-15)22(26)27/h3-10,12-13H,2,11H2,1H3,(H,26,27)
InChIKey
RCIPQUOIDNLFNN-UHFFFAOYSA-N
Compound name
4-[[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

390.10382 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11110 192.4
[M+Na]+ 413.09304 203.3
[M-H]- 389.09654 200.7
[M+NH4]+ 408.13764 204.0
[M+K]+ 429.06698 195.9
[M+H-H2O]+ 373.10108 183.5
[M+HCOO]- 435.10202 208.2
[M+CH3COO]- 449.11767 202.8
[M+Na-2H]- 411.07849 192.4
[M]+ 390.10327 198.3
[M]- 390.10437 198.3
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.