CID 139852

5-hexynenitrile

Structural Information

Molecular Formula
C6H7N
SMILES
C#CCCCC#N
InChI
InChI=1S/C6H7N/c1-2-3-4-5-6-7/h1H,3-5H2
InChIKey
JZYKFLLRVPPISG-UHFFFAOYSA-N
Compound name
hex-5-ynenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

635
Patents

93.057846 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 94.065122 130.7
[M+Na]+ 116.04706 140.5
[M-H]- 92.050570 132.6
[M+NH4]+ 111.09167 146.4
[M+K]+ 132.02100 138.7
[M+H-H2O]+ 76.055106 117.6
[M+HCOO]- 138.05605 142.7
[M+CH3COO]- 152.07170 202.1
[M+Na-2H]- 114.03251 134.9
[M]+ 93.057297 123.3
[M]- 93.058395 123.3
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