CID 2757392

351003-03-7

Structural Information

Molecular Formula
C11H10ClNO4
SMILES
C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC(=O)O
InChI
InChI=1S/C11H10ClNO4/c12-7-1-2-9-8(5-7)13(4-3-11(15)16)10(14)6-17-9/h1-2,5H,3-4,6H2,(H,15,16)
InChIKey
REQQIWCFXWGLDY-UHFFFAOYSA-N
Compound name
3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

21
Patents

255.02983 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.03711 150.3
[M+Na]+ 278.01905 159.5
[M-H]- 254.02255 152.9
[M+NH4]+ 273.06365 166.1
[M+K]+ 293.99299 156.5
[M+H-H2O]+ 238.02709 144.6
[M+HCOO]- 300.02803 163.2
[M+CH3COO]- 314.04368 190.5
[M+Na-2H]- 276.00450 155.6
[M]+ 255.02928 153.2
[M]- 255.03038 153.2
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