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
1
Annotation Hits

0
References

5643
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]+ 111.04165 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

literature stripe

Patent stripe

patents stripe