CID 3032743

Carbanilic acid, 4-bromo-3-methyldithio-, methyl ester

Structural Information

Molecular Formula
C9H10BrNS2
SMILES
CC1=C(C=CC(=C1)NC(=S)SC)Br
InChI
InChI=1S/C9H10BrNS2/c1-6-5-7(3-4-8(6)10)11-9(12)13-2/h3-5H,1-2H3,(H,11,12)
InChIKey
JLYJKIWZUKMSKW-UHFFFAOYSA-N
Compound name
methyl N-(4-bromo-3-methylphenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.9438 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.95108 133.5
[M+Na]+ 297.93302 145.9
[M-H]- 273.93652 140.1
[M+NH4]+ 292.97762 154.5
[M+K]+ 313.90696 131.7
[M+H-H2O]+ 257.94106 133.6
[M+HCOO]- 319.94200 145.2
[M+CH3COO]- 333.95765 195.2
[M+Na-2H]- 295.91847 137.1
[M]+ 274.94325 153.2
[M]- 274.94435 153.2
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

No patent data available for this compound.