CID 3002372

Isopropyl 2-chloro-5-[(2-phenyl-5,6-dihydro-1,4-oxathiin-3-carbothionyl)amino]benzoate

Structural Information

Molecular Formula
C21H22ClNO3S2
SMILES
CC(C)OC(C1=C(C=CC(=C1)NC(=S)C2=C(OCCS2)C3=CC=CC=C3)Cl)O
InChI
InChI=1S/C21H22ClNO3S2/c1-13(2)26-21(24)16-12-15(8-9-17(16)22)23-20(27)19-18(25-10-11-28-19)14-6-4-3-5-7-14/h3-9,12-13,21,24H,10-11H2,1-2H3,(H,23,27)
InChIKey
YCNHUCSCTMMOPN-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-phenyl-2,3-dihydro-1,4-oxathiine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.07297 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.08025 195.2
[M+Na]+ 458.06219 199.3
[M-H]- 434.06569 203.0
[M+NH4]+ 453.10679 203.7
[M+K]+ 474.03613 193.3
[M+H-H2O]+ 418.07023 188.2
[M+HCOO]- 480.07117 197.7
[M+CH3COO]- 494.08682 224.1
[M+Na-2H]- 456.04764 193.0
[M]+ 435.07242 197.8
[M]- 435.07352 197.8
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.