CID 487040

Methyl 2-[(5-bromo-2-formamido-3-thienyl)sulfonyl]benzoate

Structural Information

Molecular Formula
C13H10BrNO5S2
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)C2=C(SC(=C2)Br)NC=O
InChI
InChI=1S/C13H10BrNO5S2/c1-20-13(17)8-4-2-3-5-9(8)22(18,19)10-6-11(14)21-12(10)15-7-16/h2-7H,1H3,(H,15,16)
InChIKey
AMLDWDWKRSBKRW-UHFFFAOYSA-N
Compound name
methyl 2-(5-bromo-2-formamidothiophen-3-yl)sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.91837 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.92565 167.4
[M+Na]+ 425.90759 179.8
[M-H]- 401.91109 177.0
[M+NH4]+ 420.95219 184.5
[M+K]+ 441.88153 166.7
[M+H-H2O]+ 385.91563 167.1
[M+HCOO]- 447.91657 180.5
[M+CH3COO]- 461.93222 211.5
[M+Na-2H]- 423.89304 170.8
[M]+ 402.91782 191.5
[M]- 402.91892 191.5
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.