CID 3001619

2-bromo-6-oktylthio-4-pyridinecarbothioamide

Structural Information

Molecular Formula
C14H21BrN2S2
SMILES
CCCCCCCCSC1=NC(=CC(=C1)C(=S)N)Br
InChI
InChI=1S/C14H21BrN2S2/c1-2-3-4-5-6-7-8-19-13-10-11(14(16)18)9-12(15)17-13/h9-10H,2-8H2,1H3,(H2,16,18)
InChIKey
WJJBDOFHXZSYRQ-UHFFFAOYSA-N
Compound name
2-bromo-6-octylsulfanylpyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.03296 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.04024 156.4
[M+Na]+ 383.02218 166.5
[M-H]- 359.02568 160.0
[M+NH4]+ 378.06678 172.5
[M+K]+ 398.99612 150.7
[M+H-H2O]+ 343.03022 154.9
[M+HCOO]- 405.03116 165.0
[M+CH3COO]- 419.04681 211.8
[M+Na-2H]- 381.00763 157.0
[M]+ 360.03241 177.3
[M]- 360.03351 177.3
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.