CID 3039813

51308-57-7

Structural Information

Molecular Formula
C21H28N2S2
SMILES
CC(C)(C)C1=CC=C(C=C1)C(C(C)(C)C)SC(=S)NC2=CN=CC=C2
InChI
InChI=1S/C21H28N2S2/c1-20(2,3)16-11-9-15(10-12-16)18(21(4,5)6)25-19(24)23-17-8-7-13-22-14-17/h7-14,18H,1-6H3,(H,23,24)
InChIKey
MIZZFOUKRBLVDP-UHFFFAOYSA-N
Compound name
[1-(4-tert-butylphenyl)-2,2-dimethylpropyl] N-pyridin-3-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1694 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17668 188.4
[M+Na]+ 395.15862 193.1
[M-H]- 371.16212 192.5
[M+NH4]+ 390.20322 199.9
[M+K]+ 411.13256 186.3
[M+H-H2O]+ 355.16666 180.3
[M+HCOO]- 417.16760 194.7
[M+CH3COO]- 431.18325 218.2
[M+Na-2H]- 393.14407 188.2
[M]+ 372.16885 189.8
[M]- 372.16995 189.8
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.