CID 102652

3,7,11-trimethyl-1-dodecyn-3-ol

Structural Information

Molecular Formula
C15H28O
SMILES
CC(C)CCCC(C)CCCC(C)(C#C)O
InChI
InChI=1S/C15H28O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h1,13-14,16H,7-12H2,2-5H3
InChIKey
OWRXWSVBJIIORE-UHFFFAOYSA-N
Compound name
3,7,11-trimethyldodec-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

594
Patents

224.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.22130 158.6
[M+Na]+ 247.20324 164.6
[M-H]- 223.20674 156.4
[M+NH4]+ 242.24784 174.6
[M+K]+ 263.17718 161.9
[M+H-H2O]+ 207.21128 148.0
[M+HCOO]- 269.21222 170.1
[M+CH3COO]- 283.22787 200.8
[M+Na-2H]- 245.18869 158.5
[M]+ 224.21347 155.1
[M]- 224.21457 155.1
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.