CID 120022

Schembl76804

Structural Information

Molecular Formula
C16H19NO3
SMILES
CCCCOC(=O)C(=C(C)C1=CC=C(C=C1)OC)C#N
InChI
InChI=1S/C16H19NO3/c1-4-5-10-20-16(18)15(11-17)12(2)13-6-8-14(19-3)9-7-13/h6-9H,4-5,10H2,1-3H3
InChIKey
NKBHDHWFTJYJSK-UHFFFAOYSA-N
Compound name
butyl 2-cyano-3-(4-methoxyphenyl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3596
Patents

273.1365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.143776 166.0
[M+Na]+ 296.125718 173.5
[M-H]- 272.129224 168.7
[M+NH4]+ 291.170323 180.5
[M+K]+ 312.099658 170.6
[M+H-H2O]+ 256.133760 152.8
[M+HCOO]- 318.134701 183.1
[M+CH3COO]- 332.150351 210.5
[M+Na-2H]- 294.111166 166.1
[M]+ 273.13595142 164.2
[M]- 273.13704858 164.2
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