CID 97807

Safrolglycol

Structural Information

Molecular Formula
C10H12O4
SMILES
C1OC2=C(O1)C=C(C=C2)CC(CO)O
InChI
InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2
InChIKey
FYDVPEVHFUBOJG-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

6
Patents

196.07356 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 139.8
[M+Na]+ 219.06278 150.4
[M+NH4]+ 214.10738 147.5
[M+K]+ 235.03672 148.5
[M-H]- 195.06628 142.7
[M+Na-2H]- 217.04823 142.5
[M]+ 196.07301 141.9
[M]- 196.07411 141.9
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