CID 77931

1,3-propanediamine, n-octadecyl-

Structural Information

Molecular Formula
C21H46N2
SMILES
CCCCCCCCCCCCCCCCCCNCCCN
InChI
InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-22H2,1H3
InChIKey
DXYUWQFEDOQSQY-UHFFFAOYSA-N
Compound name
N'-octadecylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1382
Patents

326.3661 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.37338 192.7
[M+Na]+ 349.35532 191.9
[M-H]- 325.35882 189.4
[M+NH4]+ 344.39992 206.1
[M+K]+ 365.32926 187.3
[M+H-H2O]+ 309.36336 184.5
[M+HCOO]- 371.36430 212.9
[M+CH3COO]- 385.37995 221.5
[M+Na-2H]- 347.34077 191.3
[M]+ 326.36555 197.0
[M]- 326.36665 197.0
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