CID 6451037

191984-43-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

337.0362 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04348 177.4
[M+Na]+ 360.02542 186.7
[M-H]- 336.02892 185.1
[M+NH4]+ 355.07002 193.6
[M+K]+ 375.99936 179.4
[M+H-H2O]+ 320.03346 172.1
[M+HCOO]- 382.03440 186.4
[M+CH3COO]- 396.05005 207.8
[M+Na-2H]- 358.01087 174.7
[M]+ 337.03565 183.2
[M]- 337.03675 183.2
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.