CID 3000898

172998-60-6

Structural Information

Molecular Formula
C20H24ClNO2S2
SMILES
CC1=C(SC=C1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C(C)C)C(C)C
InChI
InChI=1S/C20H24ClNO2S2/c1-11(2)17(12(3)4)24-20(23)15-10-14(6-7-16(15)21)22-19(25)18-13(5)8-9-26-18/h6-12,17H,1-5H3,(H,22,25)
InChIKey
QMPGAEJMXZSJEF-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

409.0937 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.10098 195.0
[M+Na]+ 432.08292 200.3
[M-H]- 408.08642 201.5
[M+NH4]+ 427.12752 209.0
[M+K]+ 448.05686 194.3
[M+H-H2O]+ 392.09096 189.5
[M+HCOO]- 454.09190 199.5
[M+CH3COO]- 468.10755 224.6
[M+Na-2H]- 430.06837 187.1
[M]+ 409.09315 201.4
[M]- 409.09425 201.4
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.