CID 3039814

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

Structural Information

Molecular Formula
C23H32N2S2
SMILES
CCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C23H32N2S2/c1-5-6-7-8-16-26-22(25-21-10-9-15-24-17-21)27-18-19-11-13-20(14-12-19)23(2,3)4/h9-15,17H,5-8,16,18H2,1-4H3
InChIKey
GBXKJAOSGYVSQH-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methylsulfanyl]-1-hexylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.20068 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20796 197.5
[M+Na]+ 423.18990 201.9
[M-H]- 399.19340 202.3
[M+NH4]+ 418.23450 208.7
[M+K]+ 439.16384 194.4
[M+H-H2O]+ 383.19794 188.0
[M+HCOO]- 445.19888 207.2
[M+CH3COO]- 459.21453 225.2
[M+Na-2H]- 421.17535 196.4
[M]+ 400.20013 202.3
[M]- 400.20123 202.3
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.