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

7291
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

literature stripe

Patent stripe

patents stripe