CID 487038

Methyl 2-[(2-formamido-3-thienyl)sulfonyl]benzoate

Structural Information

Molecular Formula
C13H11NO5S2
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)C2=C(SC=C2)NC=O
InChI
InChI=1S/C13H11NO5S2/c1-19-13(16)9-4-2-3-5-10(9)21(17,18)11-6-7-20-12(11)14-8-15/h2-8H,1H3,(H,14,15)
InChIKey
MLMORDMXWQNZKL-UHFFFAOYSA-N
Compound name
methyl 2-(2-formamidothiophen-3-yl)sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.00787 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.01515 172.8
[M+Na]+ 347.99709 181.2
[M-H]- 324.00059 179.8
[M+NH4]+ 343.04169 188.7
[M+K]+ 363.97103 176.6
[M+H-H2O]+ 308.00513 166.4
[M+HCOO]- 370.00607 187.6
[M+CH3COO]- 384.02172 202.1
[M+Na-2H]- 345.98254 173.9
[M]+ 325.00732 178.5
[M]- 325.00842 178.5
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.