CID 10338

3-butene-1,2-diol

Structural Information

Molecular Formula
C4H8O2
SMILES
C=CC(CO)O
InChI
InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
InChIKey
ITMIAZBRRZANGB-UHFFFAOYSA-N
Compound name
but-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

5033
Patents

88.05243 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 116.1
[M+Na]+ 111.041648 123.4
[M-H]- 87.045154 114.0
[M+NH4]+ 106.086253 138.5
[M+K]+ 127.015588 122.7
[M+H-H2O]+ 71.049690 112.6
[M+HCOO]- 133.050631 137.2
[M+CH3COO]- 147.066281 159.6
[M+Na-2H]- 109.027096 122.0
[M]+ 88.05188142 114.4
[M]- 88.05297858 114.4
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