CID 135449775

Usaf el-6

Structural Information

Molecular Formula
C12H10N2O3S
SMILES
C1=CC=C(C=C1)C2=CC(=O)NC(=N2)SCC(=O)O
InChI
InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKey
NVFIGQYDZXKAEK-UHFFFAOYSA-N
Compound name
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

262.0412 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.04848 155.8
[M+Na]+ 285.03042 169.1
[M+NH4]+ 280.07502 162.3
[M+K]+ 301.00436 161.5
[M-H]- 261.03392 157.4
[M+Na-2H]- 283.01587 162.8
[M]+ 262.04065 158.5
[M]- 262.04175 158.5
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

patents stripe