CID 234735

2-methylpent-4-yn-2-ol

Structural Information

Molecular Formula
C6H10O
SMILES
CC(C)(CC#C)O
InChI
InChI=1S/C6H10O/c1-4-5-6(2,3)7/h1,7H,5H2,2-3H3
InChIKey
BXOJBMSEIGMKSS-UHFFFAOYSA-N
Compound name
2-methylpent-4-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

257
Patents

98.073166 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.080442 121.3
[M+Na]+ 121.06238 131.0
[M-H]- 97.065890 120.4
[M+NH4]+ 116.10699 141.9
[M+K]+ 137.03632 129.7
[M+H-H2O]+ 81.070426 112.1
[M+HCOO]- 143.07137 137.1
[M+CH3COO]- 157.08702 175.0
[M+Na-2H]- 119.04783 127.8
[M]+ 98.072617 115.9
[M]- 98.073715 115.9
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