CID 1550846

Cinnamonitrile

Structural Information

Molecular Formula
C9H7N
SMILES
C1=CC=C(C=C1)/C=C/C#N
InChI
InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4+
InChIKey
ZWKNLRXFUTWSOY-QPJJXVBHSA-N
Compound name
(E)-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

10497
Patents

129.05785 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06513 127.5
[M+Na]+ 152.04707 137.7
[M-H]- 128.05057 130.9
[M+NH4]+ 147.09167 147.4
[M+K]+ 168.02101 133.9
[M+H-H2O]+ 112.05511 115.7
[M+HCOO]- 174.05605 148.7
[M+CH3COO]- 188.07170 184.4
[M+Na-2H]- 150.03252 135.2
[M]+ 129.05730 121.8
[M]- 129.05840 121.8
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