CID 3039825

51308-69-1

Structural Information

Molecular Formula
C22H30N2OS
SMILES
CC(C)C(C)C1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C22H30N2OS/c1-15(2)16(3)20-19(8-7-13-23-20)24-21(25)26-14-17-9-11-18(12-10-17)22(4,5)6/h7-13,15-16H,14H2,1-6H3,(H,24,25)
InChIKey
NKUJBMWSEPQKLQ-UHFFFAOYSA-N
Compound name
S-[(4-tert-butylphenyl)methyl] N-[2-(3-methylbutan-2-yl)pyridin-3-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.2079 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.21518 192.1
[M+Na]+ 393.19712 196.2
[M-H]- 369.20062 196.8
[M+NH4]+ 388.24172 203.4
[M+K]+ 409.17106 191.4
[M+H-H2O]+ 353.20516 183.4
[M+HCOO]- 415.20610 204.2
[M+CH3COO]- 429.22175 221.4
[M+Na-2H]- 391.18257 190.1
[M]+ 370.20735 195.0
[M]- 370.20845 195.0
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.