CID 8066

2-butyne-1,4-diol

Structural Information

Molecular Formula
C4H6O2
SMILES
C(C#CCO)O
InChI
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
InChIKey
DLDJFQGPPSQZKI-UHFFFAOYSA-N
Compound name
but-2-yne-1,4-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

22
References

12181
Patents

86.03678 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 87.044056 114.4
[M+Na]+ 109.02600 124.5
[M+NH4]+ 104.07060 118.7
[M+K]+ 124.99994 117.0
[M-H]- 85.029504 105.4
[M+Na-2H]- 107.01145 115.6
[M]+ 86.036231 112.2
[M]- 86.037329 112.2
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