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]+ 236.091736 149.6
[M+Na]+ 258.073678 157.6
[M-H]- 234.077184 152.1
[M+NH4]+ 253.118283 165.3
[M+K]+ 274.047618 156.1
[M+H-H2O]+ 218.081720 142.8
[M+HCOO]- 280.082661 166.6
[M+CH3COO]- 294.098311 189.8
[M+Na-2H]- 256.059126 154.7
[M]+ 235.08391142 150.7
[M]- 235.08500858 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.