CID 3407848

4-(3-chlorophenyl)-1-(4-nitrophenyl)semicarbazide

Structural Information

Molecular Formula
C13H11ClN4O3
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)NNC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11ClN4O3/c14-9-2-1-3-11(8-9)15-13(19)17-16-10-4-6-12(7-5-10)18(20)21/h1-8,16H,(H2,15,17,19)
InChIKey
AFAURWRTICNQIL-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(4-nitroanilino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.05197 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05925 164.2
[M+Na]+ 329.04119 169.0
[M-H]- 305.04469 170.5
[M+NH4]+ 324.08579 177.5
[M+K]+ 345.01513 160.7
[M+H-H2O]+ 289.04923 161.2
[M+HCOO]- 351.05017 187.7
[M+CH3COO]- 365.06582 201.7
[M+Na-2H]- 327.02664 171.9
[M]+ 306.05142 162.6
[M]- 306.05252 162.6
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.