CID 122399

29504-89-0

Structural Information

Molecular Formula
C11H22N2
SMILES
CCCCCCCCNCCC#N
InChI
InChI=1S/C11H22N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-8,10-11H2,1H3
InChIKey
AFXXFNVAHYRPIZ-UHFFFAOYSA-N
Compound name
3-(octylamino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

182.1783 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.18558 141.4
[M+Na]+ 205.16752 147.8
[M-H]- 181.17102 141.4
[M+NH4]+ 200.21212 159.4
[M+K]+ 221.14146 146.2
[M+H-H2O]+ 165.17556 129.3
[M+HCOO]- 227.17650 161.3
[M+CH3COO]- 241.19215 200.0
[M+Na-2H]- 203.15297 146.4
[M]+ 182.17775 138.8
[M]- 182.17885 138.8
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