CID 6454351

Methyl 5-(ethylsulfonyl)-2-methoxybenzoate

Structural Information

Molecular Formula
C11H14O5S
SMILES
CCS(=O)(=O)C1=CC(=C(C=C1)OC)C(=O)OC
InChI
InChI=1S/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3
InChIKey
UUARTHQJSZTOEM-UHFFFAOYSA-N
Compound name
methyl 5-ethylsulfonyl-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

8
Patents

258.05618 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.063456 152.9
[M+Na]+ 281.045398 161.6
[M-H]- 257.048904 157.2
[M+NH4]+ 276.090003 170.5
[M+K]+ 297.019338 160.0
[M+H-H2O]+ 241.053440 147.1
[M+HCOO]- 303.054381 170.6
[M+CH3COO]- 317.070031 191.7
[M+Na-2H]- 279.030846 155.6
[M]+ 258.05563142 160.3
[M]- 258.05672858 160.3
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