CID 122526

Butene-1,4-diol

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6039
Patents

88.05243 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 115.9
[M+Na]+ 111.041648 123.5
[M-H]- 87.045154 113.7
[M+NH4]+ 106.086253 138.4
[M+K]+ 127.015588 122.3
[M+H-H2O]+ 71.049690 112.3
[M+HCOO]- 133.050631 138.0
[M+CH3COO]- 147.066281 158.1
[M+Na-2H]- 109.027096 123.0
[M]+ 88.05188142 114.7
[M]- 88.05297858 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

literature stripe

Patent stripe

patents stripe