CID 3002371

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

Structural Information

Molecular Formula
C15H18ClNO3S2
SMILES
CC(C)OC(C1=C(C=CC(=C1)NC(=S)C2=COCCS2)Cl)O
InChI
InChI=1S/C15H18ClNO3S2/c1-9(2)20-15(18)11-7-10(3-4-12(11)16)17-14(21)13-8-19-5-6-22-13/h3-4,7-9,15,18H,5-6H2,1-2H3,(H,17,21)
InChIKey
KXTNZWBFAOUINS-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.04166 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.04894 175.7
[M+Na]+ 382.03088 180.0
[M-H]- 358.03438 180.7
[M+NH4]+ 377.07548 187.4
[M+K]+ 398.00482 175.1
[M+H-H2O]+ 342.03892 169.9
[M+HCOO]- 404.03986 178.3
[M+CH3COO]- 418.05551 209.5
[M+Na-2H]- 380.01633 173.9
[M]+ 359.04111 177.9
[M]- 359.04221 177.9
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.