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]+ 272.258406 176.2
[M+Na]+ 294.240348 177.4
[M-H]- 270.243854 173.4
[M+NH4]+ 289.284953 191.4
[M+K]+ 310.214288 175.9
[M+H-H2O]+ 254.248390 169.8
[M+HCOO]- 316.249331 192.9
[M+CH3COO]- 330.264981 205.3
[M+Na-2H]- 292.225796 172.4
[M]+ 271.25058142 177.9
[M]- 271.25167858 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