CID 6451020

178870-03-6

Structural Information

Molecular Formula
C16H16ClNOS2
SMILES
C/C=C/CSC1=C(C=CC(=C1)NC(=O)C2=C(SC=C2)C)Cl
InChI
InChI=1S/C16H16ClNOS2/c1-3-4-8-21-15-10-12(5-6-14(15)17)18-16(19)13-7-9-20-11(13)2/h3-7,9-10H,8H2,1-2H3,(H,18,19)/b4-3+
InChIKey
WPFRGTZJHKGPPT-ONEGZZNKSA-N
Compound name
N-[3-[(E)-but-2-enyl]sulfanyl-4-chlorophenyl]-2-methylthiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.0362 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04348 176.5
[M+Na]+ 360.02542 185.5
[M-H]- 336.02892 183.5
[M+NH4]+ 355.07002 193.9
[M+K]+ 375.99936 177.4
[M+H-H2O]+ 320.03346 171.0
[M+HCOO]- 382.03440 186.2
[M+CH3COO]- 396.05005 207.7
[M+Na-2H]- 358.01087 173.2
[M]+ 337.03565 182.0
[M]- 337.03675 182.0
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.