CID 3039816

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

Structural Information

Molecular Formula
C24H34N2S2
SMILES
CCCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C24H34N2S2/c1-5-6-7-8-9-17-27-23(26-22-11-10-16-25-18-22)28-19-20-12-14-21(15-13-20)24(2,3)4/h10-16,18H,5-9,17,19H2,1-4H3
InChIKey
QXLFSSLRUHROKZ-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methylsulfanyl]-1-heptylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

414.21634 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22362 201.5
[M+Na]+ 437.20556 205.5
[M-H]- 413.20906 206.2
[M+NH4]+ 432.25016 212.1
[M+K]+ 453.17950 197.7
[M+H-H2O]+ 397.21360 191.8
[M+HCOO]- 459.21454 210.9
[M+CH3COO]- 473.23019 228.1
[M+Na-2H]- 435.19101 200.0
[M]+ 414.21579 206.7
[M]- 414.21689 206.7
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

patents stripe