CID 29023

5-aminohexanenitrile

Structural Information

Molecular Formula
C6H12N2
SMILES
CC(CCCC#N)N
InChI
InChI=1S/C6H12N2/c1-6(8)4-2-3-5-7/h6H,2-4,8H2,1H3
InChIKey
HTXLVBCGHGHRHL-UHFFFAOYSA-N
Compound name
5-aminohexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

220
Patents

112.10005 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.107326 124.4
[M+Na]+ 135.089268 132.4
[M-H]- 111.092774 124.8
[M+NH4]+ 130.133873 144.5
[M+K]+ 151.063208 132.1
[M+H-H2O]+ 95.097310 113.2
[M+HCOO]- 157.098251 144.2
[M+CH3COO]- 171.113901 186.5
[M+Na-2H]- 133.074716 129.4
[M]+ 112.09950142 118.4
[M]- 112.10059858 118.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe