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]+ 228.042206 144.4
[M+Na]+ 250.024148 152.9
[M-H]- 226.027654 146.7
[M+NH4]+ 245.068753 161.2
[M+K]+ 265.998088 150.1
[M+H-H2O]+ 210.032190 138.7
[M+HCOO]- 272.033131 157.2
[M+CH3COO]- 286.048781 184.9
[M+Na-2H]- 248.009596 150.7
[M]+ 227.03438142 145.7
[M]- 227.03547858 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

literature stripe

Patent stripe

No patent data available for this compound.