CID 487031

Benzoic acid, 2-[(2-amino-3-thienyl)sulfonyl]-, methyl ester

Structural Information

Molecular Formula
C12H11NO4S2
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)C2=C(SC=C2)N
InChI
InChI=1S/C12H11NO4S2/c1-17-12(14)8-4-2-3-5-9(8)19(15,16)10-6-7-18-11(10)13/h2-7H,13H2,1H3
InChIKey
PFGVGZDRWUKEAX-UHFFFAOYSA-N
Compound name
methyl 2-(2-aminothiophen-3-yl)sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.01294 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 165.9
[M+Na]+ 320.00216 174.8
[M-H]- 296.00566 172.6
[M+NH4]+ 315.04676 183.0
[M+K]+ 335.97610 170.1
[M+H-H2O]+ 280.01020 159.9
[M+HCOO]- 342.01114 180.0
[M+CH3COO]- 356.02679 197.2
[M+Na-2H]- 317.98761 166.2
[M]+ 297.01239 169.7
[M]- 297.01349 169.7
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

No patent data available for this compound.