CID 3000928

178870-40-1

Structural Information

Molecular Formula
C16H14ClNO3S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCC=C
InChI
InChI=1S/C16H14ClNO3S/c1-3-7-21-16(19)13-9-11(4-5-14(13)17)18-15(22)12-6-8-20-10(12)2/h3-6,8-9H,1,7H2,2H3,(H,18,22)
InChIKey
XCXZEUUJMXYZLF-UHFFFAOYSA-N
Compound name
prop-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

335.0383 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.04558 178.3
[M+Na]+ 358.02752 187.1
[M-H]- 334.03102 186.5
[M+NH4]+ 353.07212 194.0
[M+K]+ 374.00146 182.1
[M+H-H2O]+ 318.03556 172.6
[M+HCOO]- 380.03650 192.5
[M+CH3COO]- 394.05215 207.8
[M+Na-2H]- 356.01297 176.5
[M]+ 335.03775 185.2
[M]- 335.03885 185.2
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.