CID 3005975

Isopropyl 2-chloro-5-(tetrahydrofuran-2-ylmethoxycarbothioylamino)benzoate

Structural Information

Molecular Formula
C16H20ClNO4S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OCC2CCCO2)Cl
InChI
InChI=1S/C16H20ClNO4S/c1-10(2)22-15(19)13-8-11(5-6-14(13)17)18-16(23)21-9-12-4-3-7-20-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,23)
InChIKey
GHTWQEZQCSMMMY-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(oxolan-2-ylmethoxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.08017 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08745 184.2
[M+Na]+ 380.06939 189.2
[M-H]- 356.07289 191.3
[M+NH4]+ 375.11399 198.5
[M+K]+ 396.04333 186.4
[M+H-H2O]+ 340.07743 178.4
[M+HCOO]- 402.07837 194.6
[M+CH3COO]- 416.09402 210.4
[M+Na-2H]- 378.05484 180.6
[M]+ 357.07962 189.3
[M]- 357.08072 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.