CID 114096

63717-01-1

Structural Information

Molecular Formula
C12H12N2O4
SMILES
CN1C2=CC=CC=C2C(=O)N(C1=O)CCC(=O)O
InChI
InChI=1S/C12H12N2O4/c1-13-9-5-3-2-4-8(9)11(17)14(12(13)18)7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
QQSMDWCRWKMCSR-UHFFFAOYSA-N
Compound name
3-(1-methyl-2,4-dioxoquinazolin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 150.7
[M+Na]+ 271.06893 161.8
[M-H]- 247.07243 152.3
[M+NH4]+ 266.11353 166.2
[M+K]+ 287.04287 158.1
[M+H-H2O]+ 231.07697 143.4
[M+HCOO]- 293.07791 170.3
[M+CH3COO]- 307.09356 192.4
[M+Na-2H]- 269.05438 156.2
[M]+ 248.07916 154.3
[M]- 248.08026 154.3
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.