CID 4090785

13141-87-2

Structural Information

Molecular Formula
C14H13N3O3
SMILES
C1=CC=C(C=C1)CNC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O3/c18-14(15-10-11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)17(19)20/h1-9H,10H2,(H2,15,16,18)
InChIKey
GAKHJIGQGDIDSH-UHFFFAOYSA-N
Compound name
1-benzyl-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

271.0957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10298 157.7
[M+Na]+ 294.08492 161.8
[M-H]- 270.08842 164.1
[M+NH4]+ 289.12952 171.8
[M+K]+ 310.05886 154.7
[M+H-H2O]+ 254.09296 153.8
[M+HCOO]- 316.09390 184.5
[M+CH3COO]- 330.10955 194.8
[M+Na-2H]- 292.07037 165.8
[M]+ 271.09515 154.4
[M]- 271.09625 154.4
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