CID 54204

Bermoprofen

Structural Information

Molecular Formula
C18H16O4
SMILES
CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)C(C)C(=O)O)C(=O)C2
InChI
InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
InChIKey
REHLODZXMGOGQP-UHFFFAOYSA-N
Compound name
2-(8-methyl-5-oxo-6H-benzo[b][1]benzoxepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

3272
Patents

296.10486 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 165.4
[M+Na]+ 319.09408 176.9
[M+NH4]+ 314.13868 172.2
[M+K]+ 335.06802 172.7
[M-H]- 295.09758 168.3
[M+Na-2H]- 317.07953 169.0
[M]+ 296.10431 167.9
[M]- 296.10541 167.9
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