CID 3000941

135812-51-0

Structural Information

Molecular Formula
C16H16ClNO3S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C
InChI
InChI=1S/C16H16ClNO3S/c1-9(2)21-16(19)13-8-11(4-5-14(13)17)18-15(22)12-6-7-20-10(12)3/h4-9H,1-3H3,(H,18,22)
InChIKey
LZLJTOVXAXNORZ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

337.05396 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06124 178.7
[M+Na]+ 360.04318 186.8
[M-H]- 336.04668 187.0
[M+NH4]+ 355.08778 194.3
[M+K]+ 376.01712 183.0
[M+H-H2O]+ 320.05122 173.1
[M+HCOO]- 382.05216 191.7
[M+CH3COO]- 396.06781 209.5
[M+Na-2H]- 358.02863 176.0
[M]+ 337.05341 185.7
[M]- 337.05451 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.