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

literature stripe

Patent stripe

patents stripe