CID 4277497

3-(4-chloro-3-nitroanilino)-1-(4-methylphenyl)-1-propanone

Structural Information

Molecular Formula
C16H15ClN2O3
SMILES
CC1=CC=C(C=C1)C(=O)CCNC2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H15ClN2O3/c1-11-2-4-12(5-3-11)16(20)8-9-18-13-6-7-14(17)15(10-13)19(21)22/h2-7,10,18H,8-9H2,1H3
InChIKey
UHUJYECFNVIMRH-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-nitroanilino)-1-(4-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.07712 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08440 172.6
[M+Na]+ 341.06634 178.8
[M-H]- 317.06984 178.9
[M+NH4]+ 336.11094 186.4
[M+K]+ 357.04028 169.7
[M+H-H2O]+ 301.07438 169.9
[M+HCOO]- 363.07532 193.0
[M+CH3COO]- 377.09097 203.3
[M+Na-2H]- 339.05179 176.8
[M]+ 318.07657 174.0
[M]- 318.07767 174.0
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.