CID 8258

2-methyl-3-butyn-2-ol

Structural Information

Molecular Formula
C5H8O
SMILES
CC(C)(C#C)O
InChI
InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
InChIKey
CEBKHWWANWSNTI-UHFFFAOYSA-N
Compound name
2-methylbut-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

25012
Patents

84.05752 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 117.2
[M+Na]+ 107.04674 127.3
[M-H]- 83.050244 116.5
[M+NH4]+ 102.09134 138.3
[M+K]+ 123.02068 126.3
[M+H-H2O]+ 67.054780 108.2
[M+HCOO]- 129.05572 133.4
[M+CH3COO]- 143.07137 172.3
[M+Na-2H]- 105.03219 124.2
[M]+ 84.056971 111.5
[M]- 84.058069 111.5
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