CID 3039280

42754-22-3

Structural Information

Molecular Formula
C26H36N2OS
SMILES
CC1CC(CC(C1)(C)C)C2=C(C=CC=N2)NC(=O)SCC3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C26H36N2OS/c1-18-14-20(16-26(5,6)15-18)23-22(8-7-13-27-23)28-24(29)30-17-19-9-11-21(12-10-19)25(2,3)4/h7-13,18,20H,14-17H2,1-6H3,(H,28,29)
InChIKey
ZXWCLDLSAOWNMY-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-[2-(3,3,5-trimethylcyclohexyl)pyridin-3-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.25482 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26210 205.5
[M+Na]+ 447.24404 209.4
[M-H]- 423.24754 212.5
[M+NH4]+ 442.28864 216.5
[M+K]+ 463.21798 203.5
[M+H-H2O]+ 407.25208 196.1
[M+HCOO]- 469.25302 215.4
[M+CH3COO]- 483.26867 230.4
[M+Na-2H]- 445.22949 203.7
[M]+ 424.25427 205.2
[M]- 424.25537 205.2
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.