CID 5713505

Hms1522h17

Structural Information

Molecular Formula
C16H11Cl2N3O
SMILES
C1=CC(=CC=C1/C(=C/C2=CC(=C(C=C2)Cl)Cl)/C#N)NC(=O)N
InChI
InChI=1S/C16H11Cl2N3O/c17-14-6-1-10(8-15(14)18)7-12(9-19)11-2-4-13(5-3-11)21-16(20)22/h1-8H,(H3,20,21,22)/b12-7+
InChIKey
CXKLKKJQZBAPFT-KPKJPENVSA-N
Compound name
[4-[(Z)-1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.02792 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03520 183.3
[M+Na]+ 354.01714 193.8
[M-H]- 330.02064 187.6
[M+NH4]+ 349.06174 196.1
[M+K]+ 369.99108 185.0
[M+H-H2O]+ 314.02518 171.0
[M+HCOO]- 376.02612 194.5
[M+CH3COO]- 390.04177 219.8
[M+Na-2H]- 352.00259 183.0
[M]+ 331.02737 178.8
[M]- 331.02847 178.8
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.