CID 16227067

352666-89-8

Structural Information

Molecular Formula
C12H13NO4
SMILES
CC1C(=O)N(C2=CC=CC=C2O1)CCC(=O)O
InChI
InChI=1S/C12H13NO4/c1-8-12(16)13(7-6-11(14)15)9-4-2-3-5-10(9)17-8/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey
ZMECKMNNIPMEET-UHFFFAOYSA-N
Compound name
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

235.08446 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 149.6
[M+Na]+ 258.07368 157.6
[M-H]- 234.07718 152.1
[M+NH4]+ 253.11828 165.3
[M+K]+ 274.04762 156.1
[M+H-H2O]+ 218.08172 142.8
[M+HCOO]- 280.08266 166.6
[M+CH3COO]- 294.09831 189.8
[M+Na-2H]- 256.05913 154.7
[M]+ 235.08391 150.7
[M]- 235.08501 150.7
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

No patent data available for this compound.