CID 637796

Isosafrole

Structural Information

Molecular Formula
C10H10O2
SMILES
C/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
InChIKey
VHVOLFRBFDOUSH-NSCUHMNNSA-N
Compound name
5-[(E)-prop-1-enyl]-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

154
References

3125
Patents

162.06808 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.075356 131.3
[M+Na]+ 185.057298 140.2
[M-H]- 161.060804 137.2
[M+NH4]+ 180.101903 152.5
[M+K]+ 201.031238 139.9
[M+H-H2O]+ 145.065340 126.6
[M+HCOO]- 207.066281 153.6
[M+CH3COO]- 221.081931 175.8
[M+Na-2H]- 183.042746 139.8
[M]+ 162.06753142 133.4
[M]- 162.06862858 133.4
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