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
2
Annotation Hits

0
References

48
Patents

244.04054 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.047816 148.3
[M+Na]+ 267.029758 157.5
[M-H]- 243.033264 152.8
[M+NH4]+ 262.074363 166.5
[M+K]+ 283.003698 156.1
[M+H-H2O]+ 227.037800 142.7
[M+HCOO]- 289.038741 166.3
[M+CH3COO]- 303.054391 188.7
[M+Na-2H]- 265.015206 151.5
[M]+ 244.03999142 155.4
[M]- 244.04108858 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