CID 54727975

(2z)-n-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide

Structural Information

Molecular Formula
C18H15ClN2O3
SMILES
C/C(=C(\C#N)/C(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2OC)Cl)/O
InChI
InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
InChIKey
YUDQXOMZBLEWBH-KAMYIIQDSA-N
Compound name
(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

342.07712 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.084396 184.7
[M+Na]+ 365.066338 193.8
[M-H]- 341.069844 188.8
[M+NH4]+ 360.110943 196.3
[M+K]+ 381.040278 187.1
[M+H-H2O]+ 325.074380 171.5
[M+HCOO]- 387.075321 197.6
[M+CH3COO]- 401.090971 219.9
[M+Na-2H]- 363.051786 183.6
[M]+ 342.07657142 181.3
[M]- 342.07766858 181.3
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

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