CID 3003271

4-tert-butylsulfonylbenzenecarbothioamide

Structural Information

Molecular Formula
C11H15NO2S2
SMILES
CC(C)(C)S(=O)(=O)C1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C11H15NO2S2/c1-11(2,3)16(13,14)9-6-4-8(5-7-9)10(12)15/h4-7H,1-3H3,(H2,12,15)
InChIKey
LYJBBBZTVYGVFJ-UHFFFAOYSA-N
Compound name
4-tert-butylsulfonylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0544 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06168 156.1
[M+Na]+ 280.04362 163.4
[M-H]- 256.04712 158.9
[M+NH4]+ 275.08822 173.0
[M+K]+ 296.01756 158.3
[M+H-H2O]+ 240.05166 150.3
[M+HCOO]- 302.05260 166.0
[M+CH3COO]- 316.06825 193.5
[M+Na-2H]- 278.02907 157.4
[M]+ 257.05385 157.0
[M]- 257.05495 157.0
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.