CID 4066093

2-methyl-3-hexyn-2-ol

Structural Information

Molecular Formula
C7H12O
SMILES
CCC#CC(C)(C)O
InChI
InChI=1S/C7H12O/c1-4-5-6-7(2,3)8/h8H,4H2,1-3H3
InChIKey
SPLYFWRRAFIWQH-UHFFFAOYSA-N
Compound name
2-methylhex-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

757
Patents

112.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 125.9
[M+Na]+ 135.07803 135.4
[M-H]- 111.08153 124.9
[M+NH4]+ 130.12263 146.2
[M+K]+ 151.05197 133.9
[M+H-H2O]+ 95.086070 116.6
[M+HCOO]- 157.08701 141.5
[M+CH3COO]- 171.10266 176.5
[M+Na-2H]- 133.06348 131.9
[M]+ 112.08826 120.7
[M]- 112.08936 120.8
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