CID 9575391

Chembl71087

Structural Information

Molecular Formula
C17H12Cl2N4O
SMILES
C1=CC(=C(C(=C1)Cl)/C=C/C(=N/C(=O)NC2=CC=C(C=C2)C#N)/N)Cl
InChI
InChI=1S/C17H12Cl2N4O/c18-14-2-1-3-15(19)13(14)8-9-16(21)23-17(24)22-12-6-4-11(10-20)5-7-12/h1-9H,(H3,21,22,23,24)/b9-8+
InChIKey
FUFBFRRUUFPEKU-CMDGGOBGSA-N
Compound name
(1Z)-1-[(E)-1-amino-3-(2,6-dichlorophenyl)prop-2-enylidene]-3-(4-cyanophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.03882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.04610 193.2
[M+Na]+ 381.02804 203.0
[M-H]- 357.03154 198.3
[M+NH4]+ 376.07264 205.2
[M+K]+ 397.00198 194.5
[M+H-H2O]+ 341.03608 180.0
[M+HCOO]- 403.03702 206.2
[M+CH3COO]- 417.05267 227.3
[M+Na-2H]- 379.01349 192.7
[M]+ 358.03827 189.1
[M]- 358.03937 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.