CID 3321885

3-(3-oxo-3,4-dihydro-2h-1,4-benzoxazin-4-yl)propanoic acid

Structural Information

Molecular Formula
C11H11NO4
SMILES
C1C(=O)N(C2=CC=CC=C2O1)CCC(=O)O
InChI
InChI=1S/C11H11NO4/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey
BHULHAHXIGPYKV-UHFFFAOYSA-N
Compound name
3-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

221.0688 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07608 145.0
[M+Na]+ 244.05802 152.5
[M-H]- 220.06152 147.3
[M+NH4]+ 239.10262 160.9
[M+K]+ 260.03196 151.1
[M+H-H2O]+ 204.06606 138.1
[M+HCOO]- 266.06700 162.4
[M+CH3COO]- 280.08265 185.5
[M+Na-2H]- 242.04347 151.3
[M]+ 221.06825 145.3
[M]- 221.06935 145.3
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

patents stripe