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]+ 249.086986 150.7
[M+Na]+ 271.068928 161.8
[M-H]- 247.072434 152.3
[M+NH4]+ 266.113533 166.2
[M+K]+ 287.042868 158.1
[M+H-H2O]+ 231.076970 143.4
[M+HCOO]- 293.077911 170.3
[M+CH3COO]- 307.093561 192.4
[M+Na-2H]- 269.054376 156.2
[M]+ 248.07916142 154.3
[M]- 248.08025858 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.