CID 67494051

2703780-25-8

Structural Information

Molecular Formula
C9H12O5S
SMILES
COC1=C(C(=C(C=C1)OC)S(=O)O)OC
InChI
InChI=1S/C9H12O5S/c1-12-6-4-5-7(13-2)9(15(10)11)8(6)14-3/h4-5H,1-3H3,(H,10,11)
InChIKey
YOFJOJGNPJTGNL-UHFFFAOYSA-N
Compound name
2,3,6-trimethoxybenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.04054 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04782 144.7
[M+Na]+ 255.02976 153.7
[M-H]- 231.03326 147.9
[M+NH4]+ 250.07436 162.9
[M+K]+ 271.00370 152.4
[M+H-H2O]+ 215.03780 139.0
[M+HCOO]- 277.03874 162.6
[M+CH3COO]- 291.05439 186.4
[M+Na-2H]- 253.01521 146.4
[M]+ 232.03999 151.9
[M]- 232.04109 151.9
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.