CID 11126191

Pent-4-ene-1,3-diol

Structural Information

Molecular Formula
C5H10O2
SMILES
C=CC(CCO)O
InChI
InChI=1S/C5H10O2/c1-2-5(7)3-4-6/h2,5-7H,1,3-4H2
InChIKey
XOHPJWXAFXEPJQ-UHFFFAOYSA-N
Compound name
pent-4-ene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
Patents

102.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.075356 120.8
[M+Na]+ 125.057298 127.6
[M-H]- 101.060804 118.5
[M+NH4]+ 120.101903 142.6
[M+K]+ 141.031238 126.6
[M+H-H2O]+ 85.065340 117.0
[M+HCOO]- 147.066281 141.6
[M+CH3COO]- 161.081931 162.6
[M+Na-2H]- 123.042746 126.1
[M]+ 102.06753142 119.4
[M]- 102.06862858 119.4
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