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]+ 300.13426 167.9
[M+Na]+ 322.11620 173.8
[M-H]- 298.11970 175.0
[M+NH4]+ 317.16080 181.8
[M+K]+ 338.09014 166.4
[M+H-H2O]+ 282.12424 164.2
[M+HCOO]- 344.12518 193.9
[M+CH3COO]- 358.14083 204.4
[M+Na-2H]- 320.10165 172.8
[M]+ 299.12643 166.4
[M]- 299.12753 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