CID 45050450

4-chloro-alpha-(4-methoxyphenyl)cinnamonitrile

Structural Information

Molecular Formula
C16H12ClNO
SMILES
COC1=CC=C(C=C1)/C(=C\C2=CC=C(C=C2)Cl)/C#N
InChI
InChI=1S/C16H12ClNO/c1-19-16-8-4-13(5-9-16)14(11-18)10-12-2-6-15(17)7-3-12/h2-10H,1H3/b14-10-
InChIKey
ATCNORQEZFVCAK-UVTDQMKNSA-N
Compound name
(E)-3-(4-chlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.06073 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06801 164.2
[M+Na]+ 292.04995 175.4
[M-H]- 268.05345 169.6
[M+NH4]+ 287.09455 179.7
[M+K]+ 308.02389 167.5
[M+H-H2O]+ 252.05799 151.3
[M+HCOO]- 314.05893 179.6
[M+CH3COO]- 328.07458 207.2
[M+Na-2H]- 290.03540 167.3
[M]+ 269.06018 161.5
[M]- 269.06128 161.5
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.