CID 3627005

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

Structural Information

Molecular Formula
C13H10ClN3O3
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H10ClN3O3/c14-9-1-3-10(4-2-9)15-13(18)16-11-5-7-12(8-6-11)17(19)20/h1-8H,(H2,15,16,18)
InChIKey
SHWIOIBCSREACF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

291.04108 Da
Monoisotopic Mass

3.7
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

literature stripe

Patent stripe

patents stripe