CID 7131024

870692-87-8

Structural Information

Molecular Formula
C15H12N2O4S
SMILES
COC1=CC=C(C=C1)C2=CC3=C(S2)C(=O)N(C=N3)CC(=O)O
InChI
InChI=1S/C15H12N2O4S/c1-21-10-4-2-9(3-5-10)12-6-11-14(22-12)15(20)17(8-16-11)7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKey
CVEMZYIRIIYTNZ-UHFFFAOYSA-N
Compound name
2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0518 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05908 168.7
[M+Na]+ 339.04102 180.4
[M-H]- 315.04452 174.2
[M+NH4]+ 334.08562 183.6
[M+K]+ 355.01496 175.5
[M+H-H2O]+ 299.04906 161.4
[M+HCOO]- 361.05000 185.9
[M+CH3COO]- 375.06565 201.2
[M+Na-2H]- 337.02647 170.8
[M]+ 316.05125 176.1
[M]- 316.05235 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.