CID 29079612

1038701-05-1

Structural Information

Molecular Formula
C10H10N2O3S
SMILES
C1=CSC2=C1C(=O)NC(=N2)CCCC(=O)O
InChI
InChI=1S/C10H10N2O3S/c13-8(14)3-1-2-7-11-9(15)6-4-5-16-10(6)12-7/h4-5H,1-3H2,(H,13,14)(H,11,12,15)
InChIKey
DKWVBMWODUKIIW-UHFFFAOYSA-N
Compound name
4-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.04121 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.048486 148.5
[M+Na]+ 261.030428 159.2
[M-H]- 237.033934 148.8
[M+NH4]+ 256.075033 166.0
[M+K]+ 277.004368 154.4
[M+H-H2O]+ 221.038470 142.6
[M+HCOO]- 283.039411 164.2
[M+CH3COO]- 297.055061 183.3
[M+Na-2H]- 259.015876 151.4
[M]+ 238.04066142 152.6
[M]- 238.04175858 152.6
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.