CID 66329

3-methyl-3-buten-2-ol

Structural Information

Molecular Formula
C5H10O
SMILES
CC(C(=C)C)O
InChI
InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3
InChIKey
JEYLKNVLTAPJAF-UHFFFAOYSA-N
Compound name
3-methylbut-3-en-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1235
Patents

86.073166 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 87.080442 116.8
[M+Na]+ 109.06238 123.9
[M-H]- 85.065890 116.1
[M+NH4]+ 104.10699 140.0
[M+K]+ 125.03632 123.9
[M+H-H2O]+ 69.070426 113.2
[M+HCOO]- 131.07137 137.9
[M+CH3COO]- 145.08702 164.2
[M+Na-2H]- 107.04783 121.5
[M]+ 86.072617 115.2
[M]- 86.073715 115.2
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