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
3
Annotation Hits

15
References

3543
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 162.3
[M+Na]+ 319.09408 169.3
[M-H]- 295.09758 168.7
[M+NH4]+ 314.13868 177.2
[M+K]+ 335.06802 171.5
[M+H-H2O]+ 279.10212 157.9
[M+HCOO]- 341.10306 178.6
[M+CH3COO]- 355.11871 205.2
[M+Na-2H]- 317.07953 166.4
[M]+ 296.10431 161.9
[M]- 296.10541 161.9
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.