CID 3038356

34763-25-2

Structural Information

Molecular Formula
C18H21ClN2S2
SMILES
CC(CC1=CC=C(C=C1)Cl)C(C)(C)SC(=S)NC2=CN=CC=C2
InChI
InChI=1S/C18H21ClN2S2/c1-13(11-14-6-8-15(19)9-7-14)18(2,3)23-17(22)21-16-5-4-10-20-12-16/h4-10,12-13H,11H2,1-3H3,(H,21,22)
InChIKey
FLJRPGCXUOOPDK-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)-2,3-dimethylbutan-2-yl] N-pyridin-3-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08347 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09075 180.6
[M+Na]+ 387.07269 186.7
[M-H]- 363.07619 185.1
[M+NH4]+ 382.11729 193.2
[M+K]+ 403.04663 178.6
[M+H-H2O]+ 347.08073 173.5
[M+HCOO]- 409.08167 184.9
[M+CH3COO]- 423.09732 213.8
[M+Na-2H]- 385.05814 180.4
[M]+ 364.08292 183.7
[M]- 364.08402 183.7
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.