CID 9575390

Chembl71717

Structural Information

Molecular Formula
C16H12Cl2N4O
SMILES
C1=CC(=C(C(=C1)Cl)C/C(=N/C(=O)NC2=CC=C(C=C2)C#N)/N)Cl
InChI
InChI=1S/C16H12Cl2N4O/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
InChIKey
CLLSHQKXLJBGGZ-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,6-dichlorophenyl)ethylidene]-3-(4-cyanophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.03882 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.04610 188.3
[M+Na]+ 369.02804 198.3
[M-H]- 345.03154 193.6
[M+NH4]+ 364.07264 200.8
[M+K]+ 385.00198 190.5
[M+H-H2O]+ 329.03608 175.3
[M+HCOO]- 391.03702 201.5
[M+CH3COO]- 405.05267 225.9
[M+Na-2H]- 367.01349 188.5
[M]+ 346.03827 184.7
[M]- 346.03937 184.7
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.