CID 4140856

6-heptenenitrile

Structural Information

Molecular Formula
C7H11N
SMILES
C=CCCCCC#N
InChI
InChI=1S/C7H11N/c1-2-3-4-5-6-7-8/h2H,1,3-6H2
InChIKey
ZLWQKLRMIQIHKQ-UHFFFAOYSA-N
Compound name
hept-6-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

223
Patents

109.08915 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.096426 120.9
[M+Na]+ 132.078368 130.0
[M-H]- 108.081874 121.8
[M+NH4]+ 127.122973 141.8
[M+K]+ 148.052308 128.7
[M+H-H2O]+ 92.086410 110.1
[M+HCOO]- 154.087351 141.3
[M+CH3COO]- 168.103001 184.1
[M+Na-2H]- 130.063816 127.7
[M]+ 109.08860142 117.1
[M]- 109.08969858 117.1
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