CID 2754841

Akos004902737

Structural Information

Molecular Formula
C12H17ClN2S2
SMILES
CCCCCCSC1=NC(=CC(=C1)C(=S)N)Cl
InChI
InChI=1S/C12H17ClN2S2/c1-2-3-4-5-6-17-11-8-9(12(14)16)7-10(13)15-11/h7-8H,2-6H2,1H3,(H2,14,16)
InChIKey
OWBUWEBSTQWLCZ-UHFFFAOYSA-N
Compound name
2-chloro-6-hexylsulfanylpyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05215 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05943 159.1
[M+Na]+ 311.04137 166.7
[M-H]- 287.04487 160.4
[M+NH4]+ 306.08597 174.8
[M+K]+ 327.01531 159.1
[M+H-H2O]+ 271.04941 153.2
[M+HCOO]- 333.05035 165.1
[M+CH3COO]- 347.06600 201.3
[M+Na-2H]- 309.02682 157.1
[M]+ 288.05160 162.7
[M]- 288.05270 162.7
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

No patent data available for this compound.