CID 3067039

1-((3,7-dimethyl-6-octenyl)oxy)-3-((1-methylethyl)amino)-2-propanol

Structural Information

Molecular Formula
C16H33NO2
SMILES
CC(C)NCC(COCCC(C)CCC=C(C)C)O
InChI
InChI=1S/C16H33NO2/c1-13(2)7-6-8-15(5)9-10-19-12-16(18)11-17-14(3)4/h7,14-18H,6,8-12H2,1-5H3
InChIKey
VUUODGMNTNTTIO-UHFFFAOYSA-N
Compound name
1-(3,7-dimethyloct-6-enoxy)-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

271.25113 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.25841 176.2
[M+Na]+ 294.24035 177.4
[M-H]- 270.24385 173.4
[M+NH4]+ 289.28495 191.4
[M+K]+ 310.21429 175.9
[M+H-H2O]+ 254.24839 169.8
[M+HCOO]- 316.24933 192.9
[M+CH3COO]- 330.26498 205.3
[M+Na-2H]- 292.22580 172.4
[M]+ 271.25058 177.9
[M]- 271.25168 177.9
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