CID 3038595

(4-chlorophenyl)methyl tetradecyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C27H39ClN2S2
SMILES
CCCCCCCCCCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C27H39ClN2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-31-27(30-26-15-14-20-29-22-26)32-23-24-16-18-25(28)19-17-24/h14-20,22H,2-13,21,23H2,1H3
InChIKey
RLQAVIYIYKYFKZ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methylsulfanyl]-N-pyridin-3-yl-1-tetradecylsulfanylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.2243 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.23158 216.3
[M+Na]+ 513.21352 219.0
[M-H]- 489.21702 220.0
[M+NH4]+ 508.25812 224.5
[M+K]+ 529.18746 208.8
[M+H-H2O]+ 473.22156 206.4
[M+HCOO]- 535.22250 221.7
[M+CH3COO]- 549.23815 240.0
[M+Na-2H]- 511.19897 212.4
[M]+ 490.22375 224.9
[M]- 490.22485 224.9
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.