CID 55564

Brn 4518585

Structural Information

Molecular Formula
C16H12ClNO3
SMILES
C1C(=NC2=C(O1)C=CC(=C2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12ClNO3/c17-12-4-2-11(3-5-12)14-9-21-15-6-1-10(8-16(19)20)7-13(15)18-14/h1-7H,8-9H2,(H,19,20)
InChIKey
IXGCAJDJYHSDRI-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05057 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.057846 165.3
[M+Na]+ 324.039788 174.4
[M-H]- 300.043294 170.9
[M+NH4]+ 319.084393 178.8
[M+K]+ 340.013728 169.7
[M+H-H2O]+ 284.047830 157.5
[M+HCOO]- 346.048771 178.7
[M+CH3COO]- 360.064421 176.6
[M+Na-2H]- 322.025236 170.9
[M]+ 301.05002142 168.1
[M]- 301.05111858 168.1
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.