CID 3607

Hexetidine

Structural Information

Molecular Formula
C21H45N3
SMILES
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
InChI
InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
InChIKey
DTOUUUZOYKYHEP-UHFFFAOYSA-N
Compound name
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

181
References

22908
Patents

339.36136 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.36864 194.1
[M+Na]+ 362.35058 194.8
[M-H]- 338.35408 192.0
[M+NH4]+ 357.39518 206.7
[M+K]+ 378.32452 191.5
[M+H-H2O]+ 322.35862 185.8
[M+HCOO]- 384.35956 206.1
[M+CH3COO]- 398.37521 221.5
[M+Na-2H]- 360.33603 189.8
[M]+ 339.36081 193.2
[M]- 339.36191 193.2
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