CID 3000905

N-[4-chloro-3-(p-tolylmethylsulfanyl)phenyl]-2-methyl-thiophene-3-carbothioamide

Structural Information

Molecular Formula
C20H18ClNS3
SMILES
CC1=CC=C(C=C1)CSC2=C(C=CC(=C2)NC(=S)C3=C(SC=C3)C)Cl
InChI
InChI=1S/C20H18ClNS3/c1-13-3-5-15(6-4-13)12-25-19-11-16(7-8-18(19)21)22-20(23)17-9-10-24-14(17)2/h3-11H,12H2,1-2H3,(H,22,23)
InChIKey
FIPOSJOGDXXCFT-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylthiophene-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.029 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03628 189.1
[M+Na]+ 426.01822 198.8
[M-H]- 402.02172 198.3
[M+NH4]+ 421.06282 203.8
[M+K]+ 441.99216 188.1
[M+H-H2O]+ 386.02626 183.4
[M+HCOO]- 448.02720 193.2
[M+CH3COO]- 462.04285 198.7
[M+Na-2H]- 424.00367 185.7
[M]+ 403.02845 193.0
[M]- 403.02955 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.