CID 3039820

O-butyl s-((4-(1,1-dimethylethyl)phenyl)methyl) 3-pyridinylcarbonimidothioate

Structural Information

Molecular Formula
C21H28N2OS
SMILES
CCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C21H28N2OS/c1-5-6-8-18-19(9-7-14-22-18)23-20(24)25-15-16-10-12-17(13-11-16)21(2,3)4/h7,9-14H,5-6,8,15H2,1-4H3,(H,23,24)
InChIKey
AVIIYEYDHKRPNE-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-butylpyridin-3-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.19223 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19951 188.9
[M+Na]+ 379.18145 194.2
[M-H]- 355.18495 193.7
[M+NH4]+ 374.22605 201.0
[M+K]+ 395.15539 188.4
[M+H-H2O]+ 339.18949 180.0
[M+HCOO]- 401.19043 203.4
[M+CH3COO]- 415.20608 216.7
[M+Na-2H]- 377.16690 189.3
[M]+ 356.19168 192.5
[M]- 356.19278 192.5
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.