CID 5141659

1-methyl-3-(3-nitrophenyl)urea

Structural Information

Molecular Formula
C8H9N3O3
SMILES
CNC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O3/c1-9-8(12)10-6-3-2-4-7(5-6)11(13)14/h2-5H,1H3,(H2,9,10,12)
InChIKey
VAKORNMFQJLMTJ-UHFFFAOYSA-N
Compound name
1-methyl-3-(3-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

195.06439 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.07167 136.9
[M+Na]+ 218.05361 142.7
[M-H]- 194.05711 140.8
[M+NH4]+ 213.09821 154.7
[M+K]+ 234.02755 137.6
[M+H-H2O]+ 178.06165 134.9
[M+HCOO]- 240.06259 164.4
[M+CH3COO]- 254.07824 180.7
[M+Na-2H]- 216.03906 145.3
[M]+ 195.06384 134.0
[M]- 195.06494 134.0
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

patents stripe