CID 16239

3-butyn-2-ol

Structural Information

Molecular Formula
C4H6O
SMILES
CC(C#C)O
InChI
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3
InChIKey
GKPOMITUDGXOSB-UHFFFAOYSA-N
Compound name
but-3-yn-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

6829
Patents

70.04186 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 71.049136 111.1
[M+Na]+ 93.031078 121.0
[M-H]- 69.034584 110.3
[M+NH4]+ 88.075683 132.6
[M+K]+ 109.00502 120.2
[M+H-H2O]+ 53.039120 101.8
[M+HCOO]- 115.04006 128.1
[M+CH3COO]- 129.05571 170.0
[M+Na-2H]- 91.016526 117.2
[M]+ 70.041311 105.0
[M]- 70.042409 105.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.