CID 135966769

2-{[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]sulfanyl}propanoic acid

Structural Information

Molecular Formula
C12H12N2O3S
SMILES
CC(C(=O)O)SCC1=NC2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C12H12N2O3S/c1-7(12(16)17)18-6-10-13-9-5-3-2-4-8(9)11(15)14-10/h2-5,7H,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
FXKAJFXNDMNQRZ-UHFFFAOYSA-N
Compound name
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.05685 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06413 156.4
[M+Na]+ 287.04607 168.3
[M+NH4]+ 282.09067 162.9
[M+K]+ 303.02001 161.5
[M-H]- 263.04957 156.1
[M+Na-2H]- 285.03152 160.4
[M]+ 264.05630 158.2
[M]- 264.05740 158.2
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.