CID 3000965

165391-84-4

Structural Information

Molecular Formula
C19H20ClNO2S2
SMILES
CC1=C(C=CS1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCCC3
InChI
InChI=1S/C19H20ClNO2S2/c1-12-15(9-10-25-12)18(24)21-13-7-8-17(20)16(11-13)19(22)23-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,21,24)
InChIKey
KUCNABXDTPIJAS-UHFFFAOYSA-N
Compound name
cyclohexyl 2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.0624 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06968 190.4
[M+Na]+ 416.05162 196.1
[M-H]- 392.05512 199.3
[M+NH4]+ 411.09622 204.8
[M+K]+ 432.02556 188.9
[M+H-H2O]+ 376.05966 184.5
[M+HCOO]- 438.06060 196.0
[M+CH3COO]- 452.07625 199.3
[M+Na-2H]- 414.03707 185.5
[M]+ 393.06185 191.8
[M]- 393.06295 191.8
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.