CID 2754843

Akos004902738

Structural Information

Molecular Formula
C13H19BrN2S2
SMILES
CCCCCCCSC1=NC(=CC(=C1)C(=S)N)Br
InChI
InChI=1S/C13H19BrN2S2/c1-2-3-4-5-6-7-18-12-9-10(13(15)17)8-11(14)16-12/h8-9H,2-7H2,1H3,(H2,15,17)
InChIKey
BDBFXNOXMRWZFF-UHFFFAOYSA-N
Compound name
2-bromo-6-heptylsulfanylpyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0173 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.02458 152.3
[M+Na]+ 369.00652 162.9
[M-H]- 345.01002 156.2
[M+NH4]+ 364.05112 169.0
[M+K]+ 384.98046 147.2
[M+H-H2O]+ 329.01456 151.0
[M+HCOO]- 391.01550 161.2
[M+CH3COO]- 405.03115 209.1
[M+Na-2H]- 366.99197 153.3
[M]+ 346.01675 172.9
[M]- 346.01785 172.9
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.