CID 215013

(4-chlorophenyl)methyl octyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C21H27ClN2S2
SMILES
CCCCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H27ClN2S2/c1-2-3-4-5-6-7-15-25-21(24-20-9-8-14-23-16-20)26-17-18-10-12-19(22)13-11-18/h8-14,16H,2-7,15,17H2,1H3
InChIKey
CFRVOIMGLDDJCT-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methylsulfanyl]-1-octylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.13043 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13771 192.4
[M+Na]+ 429.11965 197.9
[M-H]- 405.12315 197.4
[M+NH4]+ 424.16425 204.1
[M+K]+ 445.09359 188.9
[M+H-H2O]+ 389.12769 183.8
[M+HCOO]- 451.12863 199.7
[M+CH3COO]- 465.14428 223.1
[M+Na-2H]- 427.10510 191.1
[M]+ 406.12988 199.1
[M]- 406.13098 199.1
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.