CID 485596

Methyl 2-methylsulfonylsulfanylbenzoate

Structural Information

Molecular Formula
C9H10O4S2
SMILES
COC(=O)C1=CC=CC=C1SS(=O)(=O)C
InChI
InChI=1S/C9H10O4S2/c1-13-9(10)7-5-3-4-6-8(7)14-15(2,11)12/h3-6H,1-2H3
InChIKey
QHQGYXMZLDNNTQ-UHFFFAOYSA-N
Compound name
methyl 2-methylsulfonylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.00204 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00932 149.9
[M+Na]+ 268.99126 158.4
[M-H]- 244.99476 153.7
[M+NH4]+ 264.03586 167.7
[M+K]+ 284.96520 154.9
[M+H-H2O]+ 228.99930 144.1
[M+HCOO]- 291.00024 162.2
[M+CH3COO]- 305.01589 187.2
[M+Na-2H]- 266.97671 151.9
[M]+ 246.00149 155.3
[M]- 246.00259 155.3
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

patents stripe