CID 9567520

Chembl364790

Structural Information

Molecular Formula
C15H13ClN4O3
SMILES
CC1=C(C=CC=C1Cl)NC(=O)N/N=C/C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13ClN4O3/c1-10-13(16)6-3-7-14(10)18-15(21)19-17-9-11-4-2-5-12(8-11)20(22)23/h2-9H,1H3,(H2,18,19,21)/b17-9+
InChIKey
KMYPLOYERKNWOU-RQZCQDPDSA-N
Compound name
1-(3-chloro-2-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.06763 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07491 174.8
[M+Na]+ 355.05685 180.5
[M-H]- 331.06035 182.6
[M+NH4]+ 350.10145 188.1
[M+K]+ 371.03079 172.0
[M+H-H2O]+ 315.06489 171.3
[M+HCOO]- 377.06583 199.2
[M+CH3COO]- 391.08148 209.8
[M+Na-2H]- 353.04230 181.0
[M]+ 332.06708 175.3
[M]- 332.06818 175.3
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.