CID 116672

70660-61-6

Structural Information

Molecular Formula
C13H29NO
SMILES
CC(C)CC(C)CC(C)COCCCN
InChI
InChI=1S/C13H29NO/c1-11(2)8-12(3)9-13(4)10-15-7-5-6-14/h11-13H,5-10,14H2,1-4H3
InChIKey
PYGQSOZHWWYOSL-UHFFFAOYSA-N
Compound name
3-(2,4,6-trimethylheptoxy)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.22491 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.23219 160.6
[M+Na]+ 238.21413 163.4
[M-H]- 214.21763 159.3
[M+NH4]+ 233.25873 178.8
[M+K]+ 254.18807 162.8
[M+H-H2O]+ 198.22217 154.6
[M+HCOO]- 260.22311 179.7
[M+CH3COO]- 274.23876 197.0
[M+Na-2H]- 236.19958 159.1
[M]+ 215.22436 162.2
[M]- 215.22546 162.2
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

No patent data available for this compound.