CID 1585264

3-methyl-5-phenylpent-2-enenitrile

Structural Information

Molecular Formula
C12H13N
SMILES
C/C(=C\C#N)/CCC1=CC=CC=C1
InChI
InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+
InChIKey
QELCXXZZKSRBET-PKNBQFBNSA-N
Compound name
(E)-3-methyl-5-phenylpent-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1512
Patents

171.1048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.112076 141.1
[M+Na]+ 194.094018 149.8
[M-H]- 170.097524 143.9
[M+NH4]+ 189.138623 159.4
[M+K]+ 210.067958 145.6
[M+H-H2O]+ 154.102060 128.7
[M+HCOO]- 216.103001 160.4
[M+CH3COO]- 230.118651 193.3
[M+Na-2H]- 192.079466 146.0
[M]+ 171.10425142 135.7
[M]- 171.10534858 135.7
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