CID 3039835

(4-bromophenyl)methyl butyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C17H19BrN2S2
SMILES
CCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H19BrN2S2/c1-2-3-11-21-17(20-16-5-4-10-19-12-16)22-13-14-6-8-15(18)9-7-14/h4-10,12H,2-3,11,13H2,1H3
InChIKey
IHTVTQGKMVASKX-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0173 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.02458 163.9
[M+Na]+ 417.00652 174.3
[M-H]- 393.01002 172.2
[M+NH4]+ 412.05112 179.6
[M+K]+ 432.98046 159.4
[M+H-H2O]+ 377.01456 162.2
[M+HCOO]- 439.01550 175.6
[M+CH3COO]- 453.03115 216.0
[M+Na-2H]- 414.99197 167.8
[M]+ 394.01675 185.9
[M]- 394.01785 185.9
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.