CID 91619821

Methyl 4-bromo-2-sulfamoylbenzoate

Structural Information

Molecular Formula
C8H8BrNO4S
SMILES
COC(=O)C1=C(C=C(C=C1)Br)S(=O)(=O)N
InChI
InChI=1S/C8H8BrNO4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3,(H2,10,12,13)
InChIKey
CTTMXQVQBBBZJV-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

292.93573 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.94301 143.6
[M+Na]+ 315.92495 155.8
[M-H]- 291.92845 150.0
[M+NH4]+ 310.96955 162.8
[M+K]+ 331.89889 144.2
[M+H-H2O]+ 275.93299 143.2
[M+HCOO]- 337.93393 160.0
[M+CH3COO]- 351.94958 194.7
[M+Na-2H]- 313.91040 148.8
[M]+ 292.93518 164.8
[M]- 292.93628 164.8
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