CID 6436839

7-dodecen-9-yn-1-ol, (7e)-

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCC#C/C=C/CCCCCCO

InChI

InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,13H,2,7-12H2,1H3/b6-5+

InChIKey

HICLTGHACDQHFL-AATRIKPKSA-N

Compound name

(E)-dodec-7-en-9-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 180.15141 Da
Monoisotopic Mass: 3.5
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]+	181.158686	142.3
[M+Na]+	203.140628	150.0
[M-H]-	179.144134	140.3
[M+NH4]+	198.185233	160.1
[M+K]+	219.114568	146.2
[M+H-H2O]+	163.148670	131.7
[M+HCOO]-	225.149611	158.1
[M+CH3COO]-	239.165261	188.4
[M+Na-2H]-	201.126076	145.7
[M]+	180.15086142	138.7
[M]-	180.15195858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe