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

3656
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 185.0
[M+Na]+ 384.12176 189.0
[M-H]- 360.12526 189.6
[M+NH4]+ 379.16636 196.1
[M+K]+ 400.09570 182.1
[M+H-H2O]+ 344.12980 179.6
[M+HCOO]- 406.13074 206.3
[M+CH3COO]- 420.14639 209.4
[M+Na-2H]- 382.10721 187.1
[M]+ 361.13199 186.4
[M]- 361.13309 186.4
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.