CID 12991

2-butyn-1-ol

Structural Information

Molecular Formula
C4H6O
SMILES
CC#CCO
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
InChIKey
NEEDEQSZOUAJMU-UHFFFAOYSA-N
Compound name
but-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

7947
Patents

70.04186 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 71.049136 110.2
[M+Na]+ 93.031078 120.5
[M-H]- 69.034584 109.4
[M+NH4]+ 88.075683 131.8
[M+K]+ 109.00502 119.2
[M+H-H2O]+ 53.039120 100.9
[M+HCOO]- 115.04006 128.1
[M+CH3COO]- 129.05571 168.7
[M+Na-2H]- 91.016526 117.5
[M]+ 70.041311 104.7
[M]- 70.042409 104.7
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.