CID 3039831

Carbonimidodithioic acid, 3-pyridinyl-, bis((4-(1,1-dimethylethyl)phenyl)methyl) ester

Structural Information

Molecular Formula
C28H34N2S2
SMILES
CC(C)(C)C1=CC=C(C=C1)CSC(=NC2=CN=CC=C2)SCC3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C28H34N2S2/c1-27(2,3)23-13-9-21(10-14-23)19-31-26(30-25-8-7-17-29-18-25)32-20-22-11-15-24(16-12-22)28(4,5)6/h7-18H,19-20H2,1-6H3
InChIKey
GISDUSGEAJOMEC-UHFFFAOYSA-N
Compound name
1,1-bis[(4-tert-butylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.21634 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.22362 214.0
[M+Na]+ 485.20556 218.9
[M-H]- 461.20906 222.0
[M+NH4]+ 480.25016 222.5
[M+K]+ 501.17950 210.6
[M+H-H2O]+ 445.21360 203.8
[M+HCOO]- 507.21454 222.2
[M+CH3COO]- 521.23019 236.3
[M+Na-2H]- 483.19101 213.9
[M]+ 462.21579 217.7
[M]- 462.21689 217.7
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

No patent data available for this compound.