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

8023
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

literature stripe

Patent stripe

patents stripe