CID 6454622

Methyl 2-methoxy-5-(methylsulfonyl)benzoate

Structural Information

Molecular Formula
C10H12O5S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC
InChI
InChI=1S/C10H12O5S/c1-14-9-5-4-7(16(3,12)13)6-8(9)10(11)15-2/h4-6H,1-3H3
InChIKey
DSRPTFIZJVCPPS-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-5-methylsulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

244.04054 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04782 148.3
[M+Na]+ 267.02976 157.5
[M-H]- 243.03326 152.8
[M+NH4]+ 262.07436 166.5
[M+K]+ 283.00370 156.1
[M+H-H2O]+ 227.03780 142.7
[M+HCOO]- 289.03874 166.3
[M+CH3COO]- 303.05439 188.7
[M+Na-2H]- 265.01521 151.5
[M]+ 244.03999 155.4
[M]- 244.04109 155.4
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