CID 7197

Dihydrosafrole

Structural Information

Molecular Formula
C10H12O2
SMILES
CCCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3
InChIKey
MYEIDJPOUKASEC-UHFFFAOYSA-N
Compound name
5-propyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

9
References

668
Patents

164.08372 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 132.3
[M+Na]+ 187.07294 140.8
[M-H]- 163.07644 138.2
[M+NH4]+ 182.11754 153.5
[M+K]+ 203.04688 141.2
[M+H-H2O]+ 147.08098 127.5
[M+HCOO]- 209.08192 154.4
[M+CH3COO]- 223.09757 177.3
[M+Na-2H]- 185.05839 140.8
[M]+ 164.08317 135.2
[M]- 164.08427 135.2
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.