CID 4321201

1-(4-nitrophenyl)-3-(2,6-xylyl)urea

Structural Information

Molecular Formula
C15H15N3O3
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H15N3O3/c1-10-4-3-5-11(2)14(10)17-15(19)16-12-6-8-13(9-7-12)18(20)21/h3-9H,1-2H3,(H2,16,17,19)
InChIKey
SKNZLXGUBQBATO-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

285.11133 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11861 163.0
[M+Na]+ 308.10055 168.5
[M-H]- 284.10405 170.0
[M+NH4]+ 303.14515 177.2
[M+K]+ 324.07449 161.2
[M+H-H2O]+ 268.10859 159.3
[M+HCOO]- 330.10953 189.4
[M+CH3COO]- 344.12518 200.2
[M+Na-2H]- 306.08600 169.1
[M]+ 285.11078 160.8
[M]- 285.11188 160.8
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