CID 59750326

Methyl 4-bromo-2-[(dimethylcarbamoyl)sulfanyl]benzoate

Structural Information

Molecular Formula
C11H12BrNO3S
SMILES
CN(C)C(=O)SC1=C(C=CC(=C1)Br)C(=O)OC
InChI
InChI=1S/C11H12BrNO3S/c1-13(2)11(15)17-9-6-7(12)4-5-8(9)10(14)16-3/h4-6H,1-3H3
InChIKey
CBVDNAUOANHPNN-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-(dimethylcarbamoylsulfanyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

316.97214 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.97942 153.1
[M+Na]+ 339.96136 163.9
[M-H]- 315.96486 161.0
[M+NH4]+ 335.00596 172.5
[M+K]+ 355.93530 153.6
[M+H-H2O]+ 299.96940 152.0
[M+HCOO]- 361.97034 169.9
[M+CH3COO]- 375.98599 204.7
[M+Na-2H]- 337.94681 155.4
[M]+ 316.97159 176.7
[M]- 316.97269 176.7
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