CID 41532

Brn 1394904

Structural Information

Molecular Formula
C17H13ClO4
SMILES
CC(C1=CC2=C(C=C1)C(=O)C3=C(CO2)C=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C17H13ClO4/c1-9(17(20)21)10-2-4-14-15(7-10)22-8-11-6-12(18)3-5-13(11)16(14)19/h2-7,9H,8H2,1H3,(H,20,21)
InChIKey
MHJHFQUUNRQERU-UHFFFAOYSA-N
Compound name
2-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

316.05023 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05751 165.8
[M+Na]+ 339.03945 178.4
[M+NH4]+ 334.08405 173.1
[M+K]+ 355.01339 173.5
[M-H]- 315.04295 168.8
[M+Na-2H]- 337.02490 169.9
[M]+ 316.04968 168.8
[M]- 316.05078 168.8
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

patents stripe