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
1
Annotation Hits

8
References

6
Patents

258.05618 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06346 152.9
[M+Na]+ 281.04540 161.6
[M-H]- 257.04890 157.2
[M+NH4]+ 276.09000 170.5
[M+K]+ 297.01934 160.0
[M+H-H2O]+ 241.05344 147.1
[M+HCOO]- 303.05438 170.6
[M+CH3COO]- 317.07003 191.7
[M+Na-2H]- 279.03085 155.6
[M]+ 258.05563 160.3
[M]- 258.05673 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