CID 3003015

4-[(4-bromophenyl)methylsulfanyl]pyridine-2-carbothioamide

Structural Information

Molecular Formula
C13H11BrN2S2
SMILES
C1=CC(=CC=C1CSC2=CC(=NC=C2)C(=S)N)Br
InChI
InChI=1S/C13H11BrN2S2/c14-10-3-1-9(2-4-10)8-18-11-5-6-16-12(7-11)13(15)17/h1-7H,8H2,(H2,15,17)
InChIKey
NKXRGEPYKFMSQH-UHFFFAOYSA-N
Compound name
4-[(4-bromophenyl)methylsulfanyl]pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.9547 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.96198 147.3
[M+Na]+ 360.94392 159.4
[M-H]- 336.94742 154.7
[M+NH4]+ 355.98852 164.1
[M+K]+ 376.91786 143.9
[M+H-H2O]+ 320.95196 146.6
[M+HCOO]- 382.95290 158.1
[M+CH3COO]- 396.96855 160.8
[M+Na-2H]- 358.92937 151.2
[M]+ 337.95415 166.0
[M]- 337.95525 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.