CID 136375

2-methyl-3-pentyn-2-ol

Structural Information

Molecular Formula
C6H10O
SMILES
CC#CC(C)(C)O
InChI
InChI=1S/C6H10O/c1-4-5-6(2,3)7/h7H,1-3H3
InChIKey
JPKQHUHDYLMRJW-UHFFFAOYSA-N
Compound name
2-methylpent-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

487
Patents

98.073166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.080442 121.6
[M+Na]+ 121.06238 131.3
[M-H]- 97.065890 120.7
[M+NH4]+ 116.10699 142.3
[M+K]+ 137.03632 130.1
[M+H-H2O]+ 81.070426 112.4
[M+HCOO]- 143.07137 137.5
[M+CH3COO]- 157.08702 174.4
[M+Na-2H]- 119.04783 128.0
[M]+ 98.072617 116.1
[M]- 98.073715 116.1
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