CID 486482

Chembl304819

Structural Information

Molecular Formula
C17H14Cl2N4O
SMILES
CN=C(CC1=C(C=CC=C1Cl)Cl)NC(=O)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C17H14Cl2N4O/c1-21-16(9-13-14(18)3-2-4-15(13)19)23-17(24)22-12-7-5-11(10-20)6-8-12/h2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKey
JXURUBQNCQCHML-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-[C-[(2,6-dichlorophenyl)methyl]-N-methylcarbonimidoyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.05447 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06175 191.8
[M+Na]+ 383.04369 201.4
[M-H]- 359.04719 197.4
[M+NH4]+ 378.08829 204.1
[M+K]+ 399.01763 193.7
[M+H-H2O]+ 343.05173 178.6
[M+HCOO]- 405.05267 205.3
[M+CH3COO]- 419.06832 228.4
[M+Na-2H]- 381.02914 192.5
[M]+ 360.05392 189.3
[M]- 360.05502 189.3
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.