CID 139516

13612-59-4

Structural Information

Molecular Formula
C8H7N
SMILES
C1=CC=CC(C=C1)C#N
InChI
InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
InChIKey
LADCKIXFXIKHQM-UHFFFAOYSA-N
Compound name
cyclohepta-2,4,6-triene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

117.057846 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.065122 120.1
[M+Na]+ 140.047064 128.2
[M-H]- 116.050570 124.4
[M+NH4]+ 135.091669 139.0
[M+K]+ 156.021004 129.5
[M+H-H2O]+ 100.055106 109.7
[M+HCOO]- 162.056047 140.5
[M+CH3COO]- 176.071697 185.2
[M+Na-2H]- 138.032512 128.0
[M]+ 117.05729742 112.3
[M]- 117.05839458 112.3
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