CID 4409218

1-benzyl-1-methyl-3-(4-methyl-2-nitrophenyl)urea

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CC1=CC(=C(C=C1)NC(=O)N(C)CC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O3/c1-12-8-9-14(15(10-12)19(21)22)17-16(20)18(2)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,17,20)
InChIKey
SVHXAHGKTUADFP-UHFFFAOYSA-N
Compound name
1-benzyl-1-methyl-3-(4-methyl-2-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.12698 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.134256 168.1
[M+Na]+ 322.116198 172.3
[M-H]- 298.119704 175.9
[M+NH4]+ 317.160803 181.9
[M+K]+ 338.090138 166.2
[M+H-H2O]+ 282.124240 163.8
[M+HCOO]- 344.125181 194.6
[M+CH3COO]- 358.140831 205.4
[M+Na-2H]- 320.101646 173.5
[M]+ 299.12643142 167.0
[M]- 299.12752858 167.0
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

No patent data available for this compound.