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

8
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 140.0
[M+Na]+ 219.06278 147.0
[M-H]- 195.06628 143.1
[M+NH4]+ 214.10738 158.1
[M+K]+ 235.03672 147.0
[M+H-H2O]+ 179.07082 135.2
[M+HCOO]- 241.07176 158.3
[M+CH3COO]- 255.08741 177.4
[M+Na-2H]- 217.04823 146.4
[M]+ 196.07301 141.4
[M]- 196.07411 141.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.