CID 3000944

178869-93-7

Structural Information

Molecular Formula
C17H16ClNO3S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCC(=C)C
InChI
InChI=1S/C17H16ClNO3S/c1-10(2)9-22-17(20)14-8-12(4-5-15(14)18)19-16(23)13-6-7-21-11(13)3/h4-8H,1,9H2,2-3H3,(H,19,23)
InChIKey
VFTCDDMZZIHTNR-UHFFFAOYSA-N
Compound name
2-methylprop-2-enyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.05396 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.06124 182.7
[M+Na]+ 372.04318 190.6
[M-H]- 348.04668 190.8
[M+NH4]+ 367.08778 197.7
[M+K]+ 388.01712 185.9
[M+H-H2O]+ 332.05122 176.9
[M+HCOO]- 394.05216 195.5
[M+CH3COO]- 408.06781 211.6
[M+Na-2H]- 370.02863 179.4
[M]+ 349.05341 189.3
[M]- 349.05451 189.3
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.