CID 3039823

51308-67-9

Structural Information

Molecular Formula
C22H30N2OS
SMILES
CCCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C22H30N2OS/c1-5-6-7-9-19-20(10-8-15-23-19)24-21(25)26-16-17-11-13-18(14-12-17)22(2,3)4/h8,10-15H,5-7,9,16H2,1-4H3,(H,24,25)
InChIKey
SGYXPSALCIISLP-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-(2-pentyl-3-pyridinyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.2079 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.215176 193.3
[M+Na]+ 393.197118 198.1
[M-H]- 369.200624 197.8
[M+NH4]+ 388.241723 204.8
[M+K]+ 409.171058 192.0
[M+H-H2O]+ 353.205160 184.1
[M+HCOO]- 415.206101 207.4
[M+CH3COO]- 429.221751 219.7
[M+Na-2H]- 391.182566 193.2
[M]+ 370.20735142 197.2
[M]- 370.20844858 197.2
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.