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
2
Annotation Hits

0
References

40
Patents

273.0671 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.074376 157.2
[M+Na]+ 296.056318 165.7
[M-H]- 272.059824 161.0
[M+NH4]+ 291.100923 173.7
[M+K]+ 312.030258 163.6
[M+H-H2O]+ 256.064360 151.0
[M+HCOO]- 318.065301 175.0
[M+CH3COO]- 332.080951 197.5
[M+Na-2H]- 294.041766 158.7
[M]+ 273.06655142 163.1
[M]- 273.06764858 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