CID 21532420

7622-31-3

Structural Information

Molecular Formula
C8H8O3
SMILES
CC1=CC2=C(C=C1O)OCO2
InChI
InChI=1S/C8H8O3/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2-3,9H,4H2,1H3
InChIKey
JRFWKGNYNPPPLF-UHFFFAOYSA-N
Compound name
6-methyl-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

152.04735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05463 126.0
[M+Na]+ 175.03657 135.8
[M-H]- 151.04007 131.3
[M+NH4]+ 170.08117 147.2
[M+K]+ 191.01051 136.2
[M+H-H2O]+ 135.04461 122.0
[M+HCOO]- 197.04555 147.5
[M+CH3COO]- 211.06120 171.9
[M+Na-2H]- 173.02202 134.6
[M]+ 152.04680 128.2
[M]- 152.04790 128.2
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