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

16
Patents

316.97214 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.979416 153.1
[M+Na]+ 339.961358 163.9
[M-H]- 315.964864 161.0
[M+NH4]+ 335.005963 172.5
[M+K]+ 355.935298 153.6
[M+H-H2O]+ 299.969400 152.0
[M+HCOO]- 361.970341 169.9
[M+CH3COO]- 375.985991 204.7
[M+Na-2H]- 337.946806 155.4
[M]+ 316.97159142 176.7
[M]- 316.97268858 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