CID 39978

Buthiobate

Structural Information

Molecular Formula
C21H28N2S2
SMILES
CCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3
InChIKey
ZZVVDIVWGXTDRQ-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methylsulfanyl]-1-butylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

11522
Patents

372.1694 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17668 189.3
[M+Na]+ 395.15862 194.7
[M-H]- 371.16212 194.6
[M+NH4]+ 390.20322 201.7
[M+K]+ 411.13256 187.6
[M+H-H2O]+ 355.16666 180.3
[M+HCOO]- 417.16760 199.6
[M+CH3COO]- 431.18325 219.4
[M+Na-2H]- 393.14407 189.1
[M]+ 372.16885 193.5
[M]- 372.16995 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe