CID 3000942

178870-49-0

Structural Information

Molecular Formula
C17H20ClNOS2
SMILES
CC1=C(C=CS1)C(=S)NC2=CC(=C(C=C2)Cl)OCCC(C)C
InChI
InChI=1S/C17H20ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,21)
InChIKey
JORDKSIWBPHGKV-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbutoxy)phenyl]-2-methylthiophene-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.06747 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07475 180.6
[M+Na]+ 376.05669 188.4
[M-H]- 352.06019 187.4
[M+NH4]+ 371.10129 197.2
[M+K]+ 392.03063 181.1
[M+H-H2O]+ 336.06473 174.9
[M+HCOO]- 398.06567 188.7
[M+CH3COO]- 412.08132 212.8
[M+Na-2H]- 374.04214 176.1
[M]+ 353.06692 186.7
[M]- 353.06802 186.7
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.