CID 54595721

2-(6-chloro-3,4-dihydro-2h-1,4-benzoxazin-4-yl)acetic acid

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
C1COC2=C(N1CC(=O)O)C=C(C=C2)Cl
InChI
InChI=1S/C10H10ClNO3/c11-7-1-2-9-8(5-7)12(3-4-15-9)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKey
FRQKWAZYAVUMAM-UHFFFAOYSA-N
Compound name
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.03493 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.04221 144.4
[M+Na]+ 250.02415 152.9
[M-H]- 226.02765 146.7
[M+NH4]+ 245.06875 161.2
[M+K]+ 265.99809 150.1
[M+H-H2O]+ 210.03219 138.7
[M+HCOO]- 272.03313 157.2
[M+CH3COO]- 286.04878 184.9
[M+Na-2H]- 248.00960 150.7
[M]+ 227.03438 145.7
[M]- 227.03548 145.7
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

No patent data available for this compound.