CID 3540753

1-(3-chlorophenyl)-3-(3-nitrophenyl)urea

Structural Information

Molecular Formula
C13H10ClN3O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H10ClN3O3/c14-9-3-1-4-10(7-9)15-13(18)16-11-5-2-6-12(8-11)17(19)20/h1-8H,(H2,15,16,18)
InChIKey
LRPVRAVNMJEPFH-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(3-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

291.04108 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.048356 161.7
[M+Na]+ 314.030298 167.6
[M-H]- 290.033804 168.2
[M+NH4]+ 309.074903 176.1
[M+K]+ 330.004238 159.1
[M+H-H2O]+ 274.038340 159.1
[M+HCOO]- 336.039281 184.2
[M+CH3COO]- 350.054931 196.7
[M+Na-2H]- 312.015746 168.8
[M]+ 291.04053142 160.9
[M]- 291.04162858 160.9
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

patents stripe