CID 3001864

2-methyl-furan-3-carbothioic acid [4-chloro-3-(4-methyl-benzylsulfanyl)-phenyl]-amide

Structural Information

Molecular Formula
C20H18ClNOS2
SMILES
CC1=CC=C(C=C1)CSC2=C(C=CC(=C2)NC(=S)C3=C(OC=C3)C)Cl
InChI
InChI=1S/C20H18ClNOS2/c1-13-3-5-15(6-4-13)12-25-19-11-16(7-8-18(19)21)22-20(24)17-9-10-23-14(17)2/h3-11H,12H2,1-2H3,(H,22,24)
InChIKey
MUHYEOUFGYVCCB-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[(4-methylphenyl)methylsulfanyl]phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.05185 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05913 189.8
[M+Na]+ 410.04107 199.6
[M-H]- 386.04457 200.8
[M+NH4]+ 405.08567 204.0
[M+K]+ 426.01501 191.9
[M+H-H2O]+ 370.04911 183.7
[M+HCOO]- 432.05005 199.2
[M+CH3COO]- 446.06570 200.6
[M+Na-2H]- 408.02652 187.2
[M]+ 387.05130 196.2
[M]- 387.05240 196.2
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.