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]+ 265.064126 155.3
[M+Na]+ 287.046068 163.6
[M-H]- 263.049574 154.7
[M+NH4]+ 282.090673 169.4
[M+K]+ 303.020008 158.7
[M+H-H2O]+ 247.054110 148.5
[M+HCOO]- 309.055051 167.0
[M+CH3COO]- 323.070701 190.6
[M+Na-2H]- 285.031516 158.1
[M]+ 264.05630142 157.2
[M]- 264.05739858 157.2
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.