CID 876438

2-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)acrylonitrile

Structural Information

Molecular Formula
C17H14ClNO2
SMILES
COC1=CC(=C(C=C1)OC)/C=C(\C#N)/C2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H14ClNO2/c1-20-16-7-8-17(21-2)13(10-16)9-14(11-19)12-3-5-15(18)6-4-12/h3-10H,1-2H3/b14-9+
InChIKey
NVOUAJXPRGRKKD-NTEUORMPSA-N
Compound name
(Z)-2-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

299.07132 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07860 170.0
[M+Na]+ 322.06054 181.5
[M-H]- 298.06404 175.7
[M+NH4]+ 317.10514 184.7
[M+K]+ 338.03448 174.2
[M+H-H2O]+ 282.06858 157.0
[M+HCOO]- 344.06952 185.4
[M+CH3COO]- 358.08517 212.7
[M+Na-2H]- 320.04599 172.1
[M]+ 299.07077 169.3
[M]- 299.07187 169.3
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

patents stripe