CID 54727980

(2z)-2-cyano-n-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide

Structural Information

Molecular Formula
C17H12Cl2N2O2
SMILES
C/C(=C(\C#N)/C(=O)NC1=CC(=C(C=C1)C2=CC=CC=C2Cl)Cl)/O
InChI
InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
InChIKey
DDSLONVJHZPSBB-UVTDQMKNSA-N
Compound name
(Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

346.0276 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.03488 183.3
[M+Na]+ 369.01682 193.6
[M-H]- 345.02032 187.1
[M+NH4]+ 364.06142 195.5
[M+K]+ 384.99076 185.1
[M+H-H2O]+ 329.02486 171.6
[M+HCOO]- 391.02580 192.1
[M+CH3COO]- 405.04145 219.0
[M+Na-2H]- 367.00227 182.1
[M]+ 346.02705 179.9
[M]- 346.02815 179.9
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

patents stripe