CID 3070685

Brn 4535060

Structural Information

Molecular Formula
C17H14ClNO3
SMILES
CC(C1=CC2=C(C=C1)OCC(=N2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C17H14ClNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21)
InChIKey
MRXDRXCPUCFREZ-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06622 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07350 169.5
[M+Na]+ 338.05544 177.8
[M-H]- 314.05894 175.0
[M+NH4]+ 333.10004 182.3
[M+K]+ 354.02938 173.4
[M+H-H2O]+ 298.06348 161.7
[M+HCOO]- 360.06442 181.6
[M+CH3COO]- 374.08007 180.3
[M+Na-2H]- 336.04089 173.5
[M]+ 315.06567 172.0
[M]- 315.06677 172.1
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.