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]+ 358.087446 184.2
[M+Na]+ 380.069388 189.2
[M-H]- 356.072894 191.3
[M+NH4]+ 375.113993 198.5
[M+K]+ 396.043328 186.4
[M+H-H2O]+ 340.077430 178.4
[M+HCOO]- 402.078371 194.6
[M+CH3COO]- 416.094021 210.4
[M+Na-2H]- 378.054836 180.6
[M]+ 357.07962142 189.3
[M]- 357.08071858 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.