CID 5144

Safrole

Structural Information

Molecular Formula
C10H10O2
SMILES
C=CCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
InChIKey
ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Compound name
5-prop-2-enyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

712
References

28178
Patents

162.06808 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.07536 131.1
[M+Na]+ 185.05730 139.9
[M-H]- 161.06080 137.0
[M+NH4]+ 180.10190 152.3
[M+K]+ 201.03124 139.6
[M+H-H2O]+ 145.06534 126.4
[M+HCOO]- 207.06628 153.4
[M+CH3COO]- 221.08193 176.5
[M+Na-2H]- 183.04275 139.6
[M]+ 162.06753 133.3
[M]- 162.06863 133.3
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