CID 8065

2-butene-1,4-diol

Structural Information

Molecular Formula
C4H8O2
SMILES
C(C=CCO)O
InChI
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2
InChIKey
ORTVZLZNOYNASJ-UHFFFAOYSA-N
Compound name
but-2-ene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

37040
Patents

88.05243 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 115.9
[M+Na]+ 111.04165 123.5
[M-H]- 87.045154 113.7
[M+NH4]+ 106.08625 138.4
[M+K]+ 127.01559 122.3
[M+H-H2O]+ 71.049690 112.3
[M+HCOO]- 133.05063 138.0
[M+CH3COO]- 147.06628 158.1
[M+Na-2H]- 109.02710 123.0
[M]+ 88.051881 114.7
[M]- 88.052979 114.7
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.