CID 3038597

(4-chlorophenyl)methyl octadecyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C31H47ClN2S2
SMILES
CCCCCCCCCCCCCCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C31H47ClN2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35-31(34-30-19-18-24-33-26-30)36-27-28-20-22-29(32)23-21-28/h18-24,26H,2-17,25,27H2,1H3
InChIKey
FOAVMHFCDMUEKA-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methylsulfanyl]-1-octadecylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2869 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.29418 231.7
[M+Na]+ 569.27612 232.7
[M-H]- 545.27962 234.6
[M+NH4]+ 564.32072 237.6
[M+K]+ 585.25006 221.5
[M+H-H2O]+ 529.28416 221.0
[M+HCOO]- 591.28510 235.9
[M+CH3COO]- 605.30075 251.2
[M+Na-2H]- 567.26157 226.2
[M]+ 546.28635 241.7
[M]- 546.28745 241.7
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.