CID 4068622

882748-49-4

Structural Information

Molecular Formula
C16H15FN2O3
SMILES
CC1=C(C=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-])F
InChI
InChI=1S/C16H15FN2O3/c1-11-5-6-13(10-15(11)17)18-8-7-16(20)12-3-2-4-14(9-12)19(21)22/h2-6,9-10,18H,7-8H2,1H3
InChIKey
OXZXQCRPYQTGRR-UHFFFAOYSA-N
Compound name
3-(3-fluoro-4-methylanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.10666 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11394 167.2
[M+Na]+ 325.09588 173.0
[M-H]- 301.09938 172.5
[M+NH4]+ 320.14048 180.8
[M+K]+ 341.06982 165.0
[M+H-H2O]+ 285.10392 162.6
[M+HCOO]- 347.10486 191.1
[M+CH3COO]- 361.12051 202.3
[M+Na-2H]- 323.08133 171.6
[M]+ 302.10611 165.2
[M]- 302.10721 165.2
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.