CID 3038596

(4-chlorophenyl)methyl hexadecyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C29H43ClN2S2
SMILES
CCCCCCCCCCCCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C29H43ClN2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-33-29(32-28-17-16-22-31-24-28)34-25-26-18-20-27(30)21-19-26/h16-22,24H,2-15,23,25H2,1H3
InChIKey
SMBQOMVLVRHGEJ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methylsulfanyl]-1-hexadecylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2556 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.26288 224.1
[M+Na]+ 541.24482 225.9
[M-H]- 517.24832 227.3
[M+NH4]+ 536.28942 231.1
[M+K]+ 557.21876 215.2
[M+H-H2O]+ 501.25286 213.7
[M+HCOO]- 563.25380 228.8
[M+CH3COO]- 577.26945 245.6
[M+Na-2H]- 539.23027 219.3
[M]+ 518.25505 233.3
[M]- 518.25615 233.3
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.