CID 3527945

882748-40-5

Structural Information

Molecular Formula
C15H12ClFN2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC(=C(C=C2)F)Cl
InChI
InChI=1S/C15H12ClFN2O3/c16-13-9-11(4-5-14(13)17)18-7-6-15(20)10-2-1-3-12(8-10)19(21)22/h1-5,8-9,18H,6-7H2
InChIKey
TZMNYRURGBCIQM-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluoroanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.05206 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05934 169.8
[M+Na]+ 345.04128 176.6
[M-H]- 321.04478 174.9
[M+NH4]+ 340.08588 183.4
[M+K]+ 361.01522 167.2
[M+H-H2O]+ 305.04932 166.4
[M+HCOO]- 367.05026 189.6
[M+CH3COO]- 381.06591 202.9
[M+Na-2H]- 343.02673 174.1
[M]+ 322.05151 169.9
[M]- 322.05261 169.9
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.