CID 80490

3-octadecylaminopropiononitrile

Structural Information

Molecular Formula
C21H42N2
SMILES
CCCCCCCCCCCCCCCCCCNCCC#N
InChI
InChI=1S/C21H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-18,20-21H2,1H3
InChIKey
GUBPKKGRODRXPY-UHFFFAOYSA-N
Compound name
3-(octadecylamino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

322.3348 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.34208 179.2
[M+Na]+ 345.32402 181.8
[M-H]- 321.32752 177.5
[M+NH4]+ 340.36862 192.1
[M+K]+ 361.29796 177.8
[M+H-H2O]+ 305.33206 165.4
[M+HCOO]- 367.33300 196.2
[M+CH3COO]- 381.34865 226.9
[M+Na-2H]- 343.30947 179.6
[M]+ 322.33425 180.0
[M]- 322.33535 180.0
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