CID 140447

2,3-butadien-1-ol

Structural Information

Molecular Formula
C4H6O
SMILES
C=C=CCO
InChI
InChI=1S/C4H6O/c1-2-3-4-5/h3,5H,1,4H2
InChIKey
JXKCVRNKAPHWJG-UHFFFAOYSA-N
Compound name
buta-2,3-dien-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

317
Patents

70.04186 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 71.049136 110.2
[M+Na]+ 93.031078 118.6
[M-H]- 69.034584 109.6
[M+NH4]+ 88.075683 134.2
[M+K]+ 109.00502 117.4
[M+H-H2O]+ 53.039120 106.9
[M+HCOO]- 115.04006 133.9
[M+CH3COO]- 129.05571 157.8
[M+Na-2H]- 91.016526 118.1
[M]+ 70.041311 108.9
[M]- 70.042409 108.9
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