CID 3015357

Methyl 2-cyano-3-(4-methoxyphenyl)but-2-enoate

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC(=C(C#N)C(=O)OC)C1=CC=C(C=C1)OC
InChI
InChI=1S/C13H13NO3/c1-9(12(8-14)13(15)17-3)10-4-6-11(16-2)7-5-10/h4-7H,1-3H3
InChIKey
WGGBUPQMVJZVIO-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3-(4-methoxyphenyl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5679
Patents

231.08954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 153.9
[M+Na]+ 254.078758 162.5
[M-H]- 230.082264 157.0
[M+NH4]+ 249.123363 169.9
[M+K]+ 270.052698 160.3
[M+H-H2O]+ 214.086800 141.2
[M+HCOO]- 276.087741 171.8
[M+CH3COO]- 290.103391 202.5
[M+Na-2H]- 252.064206 155.3
[M]+ 231.08899142 151.0
[M]- 231.09008858 151.0
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

patents stripe