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

15
Patents

112.08881 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 125.3
[M+Na]+ 135.078028 134.6
[M-H]- 111.081534 124.2
[M+NH4]+ 130.122633 145.4
[M+K]+ 151.051968 133.1
[M+H-H2O]+ 95.086070 115.9
[M+HCOO]- 157.087011 140.9
[M+CH3COO]- 171.102661 177.7
[M+Na-2H]- 133.063476 131.3
[M]+ 112.08826142 120.3
[M]- 112.08935858 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