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

677
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

literature stripe

Patent stripe

patents stripe