CID 204091

Frabuprofen hydrochloride

Structural Information

Molecular Formula
C26H33F3N2O2
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C26H33F3N2O2/c1-19(2)17-21-7-9-22(10-8-21)20(3)25(32)33-16-15-30-11-13-31(14-12-30)24-6-4-5-23(18-24)26(27,28)29/h4-10,18-20H,11-17H2,1-3H3
InChIKey
ROZHWGHNJMGUJH-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

462.24942 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.25670 214.8
[M+Na]+ 485.23864 216.9
[M-H]- 461.24214 215.8
[M+NH4]+ 480.28324 219.5
[M+K]+ 501.21258 211.1
[M+H-H2O]+ 445.24668 200.6
[M+HCOO]- 507.24762 221.9
[M+CH3COO]- 521.26327 236.0
[M+Na-2H]- 483.22409 209.5
[M]+ 462.24887 209.5
[M]- 462.24997 209.5
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

patents stripe