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

3661
Patents

361.13254 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.139816 185.0
[M+Na]+ 384.121758 189.0
[M-H]- 360.125264 189.6
[M+NH4]+ 379.166363 196.1
[M+K]+ 400.095698 182.1
[M+H-H2O]+ 344.129800 179.6
[M+HCOO]- 406.130741 206.3
[M+CH3COO]- 420.146391 209.4
[M+Na-2H]- 382.107206 187.1
[M]+ 361.13199142 186.4
[M]- 361.13308858 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

literature stripe

Patent stripe

patents stripe