CID 3066241

Brn 5607678

Structural Information

Molecular Formula
C16H12ClNO4
SMILES
CC(C1=CC2=C(C=C1)OC3=C(C=C(C=C3)Cl)C(=O)N2)C(=O)O
InChI
InChI=1S/C16H12ClNO4/c1-8(16(20)21)9-2-4-14-12(6-9)18-15(19)11-7-10(17)3-5-13(11)22-14/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKey
NVFWVQBUTMXBIU-UHFFFAOYSA-N
Compound name
2-(8-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.04547 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05275 164.1
[M+Na]+ 340.03469 173.2
[M-H]- 316.03819 167.9
[M+NH4]+ 335.07929 177.3
[M+K]+ 356.00863 173.5
[M+H-H2O]+ 300.04273 158.8
[M+HCOO]- 362.04367 174.3
[M+CH3COO]- 376.05932 174.8
[M+Na-2H]- 338.02014 168.5
[M]+ 317.04492 164.1
[M]- 317.04602 164.1
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.