CID 4466801

3-(4-chloro-3-nitroanilino)-1-(2-naphthyl)-1-propanone

Structural Information

Molecular Formula
C19H15ClN2O3
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CCNC3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H15ClN2O3/c20-17-8-7-16(12-18(17)22(24)25)21-10-9-19(23)15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12,21H,9-10H2
InChIKey
XQSKXYNDQXTXHR-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-nitroanilino)-1-naphthalen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.07712 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.08440 180.9
[M+Na]+ 377.06634 186.7
[M-H]- 353.06984 187.7
[M+NH4]+ 372.11094 193.8
[M+K]+ 393.04028 176.7
[M+H-H2O]+ 337.07438 177.4
[M+HCOO]- 399.07532 199.9
[M+CH3COO]- 413.09097 210.0
[M+Na-2H]- 375.05179 186.9
[M]+ 354.07657 182.2
[M]- 354.07767 182.2
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.