CID 3039809

(4-(1,1-dimethylethyl)phenyl)methyl methyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C18H22N2S2
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC(=NC2=CN=CC=C2)SC
InChI
InChI=1S/C18H22N2S2/c1-18(2,3)15-9-7-14(8-10-15)13-22-17(21-4)20-16-6-5-11-19-12-16/h5-12H,13H2,1-4H3
InChIKey
FROZCKGNRZGBMQ-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methylsulfanyl]-1-methylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.12244 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12972 176.9
[M+Na]+ 353.11166 183.7
[M-H]- 329.11516 182.8
[M+NH4]+ 348.15626 191.0
[M+K]+ 369.08560 177.2
[M+H-H2O]+ 313.11970 168.5
[M+HCOO]- 375.12064 188.2
[M+CH3COO]- 389.13629 210.8
[M+Na-2H]- 351.09711 178.0
[M]+ 330.12189 180.2
[M]- 330.12299 180.2
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.