CID 3000956

178870-23-0

Structural Information

Molecular Formula
C16H16ClNO2S2
SMILES
CC1=C(SC=C1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C16H16ClNO2S2/c1-9(2)20-16(19)12-8-11(4-5-13(12)17)18-15(21)14-10(3)6-7-22-14/h4-9H,1-3H3,(H,18,21)
InChIKey
XUWUJDXVAIWAQC-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(3-methylthiophene-2-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.0311 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03838 179.5
[M+Na]+ 376.02032 187.4
[M-H]- 352.02382 186.6
[M+NH4]+ 371.06492 195.9
[M+K]+ 391.99426 180.9
[M+H-H2O]+ 336.02836 174.2
[M+HCOO]- 398.02930 187.3
[M+CH3COO]- 412.04495 211.4
[M+Na-2H]- 374.00577 174.8
[M]+ 353.03055 185.4
[M]- 353.03165 185.4
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.