CID 3039822

51308-66-8

Structural Information

Molecular Formula
C21H28N2OS
SMILES
CCC(C)C1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C21H28N2OS/c1-6-15(2)19-18(8-7-13-22-19)23-20(24)25-14-16-9-11-17(12-10-16)21(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,23,24)
InChIKey
FRKGBXFQGWAJRP-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-butan-2-ylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.19223 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19951 188.5
[M+Na]+ 379.18145 193.4
[M-H]- 355.18495 193.3
[M+NH4]+ 374.22605 200.5
[M+K]+ 395.15539 188.2
[M+H-H2O]+ 339.18949 179.8
[M+HCOO]- 401.19043 201.9
[M+CH3COO]- 415.20608 217.6
[M+Na-2H]- 377.16690 187.9
[M]+ 356.19168 191.5
[M]- 356.19278 191.5
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.