CID 14775455

Tert-butyl 4-(cyanomethyl)cinnamate

Structural Information

Molecular Formula
C15H17NO2
SMILES
CC(C)(C)OC(=O)/C=C/C1=CC=C(C=C1)CC#N
InChI
InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)9-8-12-4-6-13(7-5-12)10-11-16/h4-9H,10H2,1-3H3/b9-8+
InChIKey
UHGFRQZECZHVKY-CMDGGOBGSA-N
Compound name
tert-butyl (E)-3-[4-(cyanomethyl)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.12593 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 161.1
[M+Na]+ 266.11515 169.9
[M-H]- 242.11865 164.2
[M+NH4]+ 261.15975 177.1
[M+K]+ 282.08909 166.3
[M+H-H2O]+ 226.12319 148.7
[M+HCOO]- 288.12413 178.7
[M+CH3COO]- 302.13978 204.2
[M+Na-2H]- 264.10060 164.3
[M]+ 243.12538 158.3
[M]- 243.12648 158.3
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.