CID 12906443

Methyl 4-amino-5-ethylsulfonyl-2-methoxybenzoate

Structural Information

Molecular Formula
C11H15NO5S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)OC)OC)N
InChI
InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3
InChIKey
BBWJVKZAKHIKRQ-UHFFFAOYSA-N
Compound name
methyl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

273.0671 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07438 157.2
[M+Na]+ 296.05632 165.7
[M-H]- 272.05982 161.0
[M+NH4]+ 291.10092 173.7
[M+K]+ 312.03026 163.6
[M+H-H2O]+ 256.06436 151.0
[M+HCOO]- 318.06530 175.0
[M+CH3COO]- 332.08095 197.5
[M+Na-2H]- 294.04177 158.7
[M]+ 273.06655 163.1
[M]- 273.06765 163.1
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