CID 3039827

51308-71-5

Structural Information

Molecular Formula
C25H36N2OS
SMILES
CCCCCCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C25H36N2OS/c1-5-6-7-8-9-10-12-22-23(13-11-18-26-22)27-24(28)29-19-20-14-16-21(17-15-20)25(2,3)4/h11,13-18H,5-10,12,19H2,1-4H3,(H,27,28)
InChIKey
OPUZITFFUBBJJK-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-octylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.25482 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.26210 206.1
[M+Na]+ 435.24404 209.5
[M-H]- 411.24754 209.9
[M+NH4]+ 430.28864 215.8
[M+K]+ 451.21798 202.8
[M+H-H2O]+ 395.25208 196.3
[M+HCOO]- 457.25302 219.2
[M+CH3COO]- 471.26867 228.5
[M+Na-2H]- 433.22949 204.6
[M]+ 412.25427 211.0
[M]- 412.25537 211.0
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.