CID 10920474

3-methylhex-5-yn-3-ol

Structural Information

Molecular Formula
C7H12O
SMILES
CCC(C)(CC#C)O
InChI
InChI=1S/C7H12O/c1-4-6-7(3,8)5-2/h1,8H,5-6H2,2-3H3
InChIKey
DQZBGZSZYNWHEP-UHFFFAOYSA-N
Compound name
3-methylhex-5-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

112.08881 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 125.3
[M+Na]+ 135.07803 134.6
[M-H]- 111.08153 124.2
[M+NH4]+ 130.12263 145.4
[M+K]+ 151.05197 133.1
[M+H-H2O]+ 95.086070 115.9
[M+HCOO]- 157.08701 140.9
[M+CH3COO]- 171.10266 177.7
[M+Na-2H]- 133.06348 131.3
[M]+ 112.08826 120.3
[M]- 112.08936 120.3
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