CID 70302

3-perhydroazepin-1-ylpropiononitrile

Structural Information

Molecular Formula
C9H16N2
SMILES
C1CCCN(CC1)CCC#N
InChI
InChI=1S/C9H16N2/c10-6-5-9-11-7-3-1-2-4-8-11/h1-5,7-9H2
InChIKey
GDQLRKPUJAWNNP-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

152.13135 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.13863 126.8
[M+Na]+ 175.12057 131.7
[M-H]- 151.12407 128.8
[M+NH4]+ 170.16517 143.1
[M+K]+ 191.09451 133.2
[M+H-H2O]+ 135.12861 114.2
[M+HCOO]- 197.12955 142.1
[M+CH3COO]- 211.14520 190.8
[M+Na-2H]- 173.10602 132.0
[M]+ 152.13080 116.1
[M]- 152.13190 116.1
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