CID 13566

3-butyn-1-ol

Structural Information

Molecular Formula
C4H6O
SMILES
C#CCCO
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
InChIKey
OTJZCIYGRUNXTP-UHFFFAOYSA-N
Compound name
but-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

19
References

11554
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 109.9
[M+Na]+ 93.031078 120.1
[M-H]- 69.034584 109.0
[M+NH4]+ 88.075683 131.4
[M+K]+ 109.00502 118.8
[M+H-H2O]+ 53.039120 100.6
[M+HCOO]- 115.04006 127.8
[M+CH3COO]- 129.05571 169.3
[M+Na-2H]- 91.016526 117.2
[M]+ 70.041311 104.4
[M]- 70.042409 104.4
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.