CID 102652

1604-35-9

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: 630
Patents: 224.21402 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.22130	154.7
[M+Na]+	247.20324	162.8
[M+NH4]+	242.24784	157.8
[M+K]+	263.17718	154.9
[M-H]-	223.20674	145.3
[M+Na-2H]-	245.18869	153.6
[M]+	224.21347	152.2
[M]-	224.21457	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe