CID 143856

5-methyl-1-hexyn-3-ol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

333
Patents

112.08881 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 124.3
[M+Na]+ 135.078028 132.9
[M-H]- 111.081534 123.0
[M+NH4]+ 130.122633 144.2
[M+K]+ 151.051968 131.6
[M+H-H2O]+ 95.086070 114.4
[M+HCOO]- 157.087011 139.5
[M+CH3COO]- 171.102661 179.0
[M+Na-2H]- 133.063476 127.6
[M]+ 112.08826142 118.5
[M]- 112.08935858 118.5
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