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

11943
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

literature stripe

Patent stripe

patents stripe