CID 119387

Nitroflurbiprofen

Structural Information

Molecular Formula
C19H20FNO5
SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-]
InChI
InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKey
DLWSRGHNJVLJAH-UHFFFAOYSA-N
Compound name
4-nitrooxybutyl 2-(3-fluoro-4-phenylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

59
References

3944
Patents

361.13254 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13982 181.5
[M+Na]+ 384.12176 193.3
[M+NH4]+ 379.16636 186.9
[M+K]+ 400.09570 189.6
[M-H]- 360.12526 184.1
[M+Na-2H]- 382.10721 187.2
[M]+ 361.13199 183.6
[M]- 361.13309 183.6
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