CID 3241251

115948-87-3

Structural Information

Molecular Formula
C12H12N2O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCC(=O)O
InChI
InChI=1S/C12H12N2O4/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)
InChIKey
BTFBXFKMCKLOBG-UHFFFAOYSA-N
Compound name
4-(2,4-dioxo-1H-quinazolin-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

248.07971 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 151.6
[M+Na]+ 271.068928 161.2
[M-H]- 247.072434 151.3
[M+NH4]+ 266.113533 166.0
[M+K]+ 287.042868 156.7
[M+H-H2O]+ 231.076970 144.2
[M+HCOO]- 293.077911 169.7
[M+CH3COO]- 307.093561 188.7
[M+Na-2H]- 269.054376 157.3
[M]+ 248.07916142 152.9
[M]- 248.08025858 152.9
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