CID 4465075

1-(2-methyl-4-nitrophenyl)-3-phenylurea

Structural Information

Molecular Formula
C14H13N3O3
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)NC2=CC=CC=C2
InChI
InChI=1S/C14H13N3O3/c1-10-9-12(17(19)20)7-8-13(10)16-14(18)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,18)
InChIKey
USFXVROWTKFBFA-UHFFFAOYSA-N
Compound name
1-(2-methyl-4-nitrophenyl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

271.0957 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.102976 158.1
[M+Na]+ 294.084918 163.0
[M-H]- 270.088424 164.8
[M+NH4]+ 289.129523 172.5
[M+K]+ 310.058858 156.0
[M+H-H2O]+ 254.092960 154.3
[M+HCOO]- 316.093901 184.8
[M+CH3COO]- 330.109551 195.9
[M+Na-2H]- 292.070366 165.4
[M]+ 271.09515142 155.2
[M]- 271.09624858 155.2
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

patents stripe