CID 6440108

3'-hydroxysafrole

Structural Information

Molecular Formula
C10H10O3
SMILES
C1OC2=C(O1)C=C(C=C2)C/C=C/O
InChI
InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1,3-6,11H,2,7H2/b5-1+
InChIKey
GIGHYJQRMLZPOZ-ORCRQEGFSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)prop-1-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.06299 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.07027 134.9
[M+Na]+ 201.05221 143.2
[M-H]- 177.05571 139.4
[M+NH4]+ 196.09681 154.7
[M+K]+ 217.02615 142.5
[M+H-H2O]+ 161.06025 130.2
[M+HCOO]- 223.06119 155.9
[M+CH3COO]- 237.07684 175.3
[M+Na-2H]- 199.03766 143.0
[M]+ 178.06244 136.6
[M]- 178.06354 136.6
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.