CID 4560733

1-(2,4-dimethylphenyl)-3-(4-methyl-3-nitrophenyl)urea

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CC1=CC(=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C)[N+](=O)[O-])C
InChI
InChI=1S/C16H17N3O3/c1-10-4-7-14(12(3)8-10)18-16(20)17-13-6-5-11(2)15(9-13)19(21)22/h4-9H,1-3H3,(H2,17,18,20)
InChIKey
IGJUWNXGHSZYBI-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)-3-(4-methyl-3-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

299.12698 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.134256 167.9
[M+Na]+ 322.116198 173.8
[M-H]- 298.119704 175.0
[M+NH4]+ 317.160803 181.8
[M+K]+ 338.090138 166.4
[M+H-H2O]+ 282.124240 164.2
[M+HCOO]- 344.125181 193.9
[M+CH3COO]- 358.140831 204.4
[M+Na-2H]- 320.101646 172.8
[M]+ 299.12643142 166.4
[M]- 299.12752858 166.4
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