CID 21268

1'-hydroxysafrole

Structural Information

Molecular Formula
C10H10O3
SMILES
C=CC(C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2
InChIKey
VVBJNJFYBCLUAH-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

18
References

16
Patents

178.06299 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.070266 135.6
[M+Na]+ 201.052208 143.5
[M-H]- 177.055714 140.1
[M+NH4]+ 196.096813 155.2
[M+K]+ 217.026148 143.3
[M+H-H2O]+ 161.060250 131.0
[M+HCOO]- 223.061191 155.5
[M+CH3COO]- 237.076841 176.9
[M+Na-2H]- 199.037656 142.4
[M]+ 178.06244142 136.7
[M]- 178.06353858 136.7
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