CID 3002373

Isopropyl 2-choro-5-[(2-trifluoromethyl-5,6-dihydro-1,4-oxa-thiin-3-carbothhionyl))amino]benzoate

Structural Information

Molecular Formula
C16H17ClF3NO3S2
SMILES
CC(C)OC(C1=C(C=CC(=C1)NC(=S)C2=C(OCCS2)C(F)(F)F)Cl)O
InChI
InChI=1S/C16H17ClF3NO3S2/c1-8(2)24-15(22)10-7-9(3-4-11(10)17)21-14(25)12-13(16(18,19)20)23-5-6-26-12/h3-4,7-8,15,22H,5-6H2,1-2H3,(H,21,25)
InChIKey
SQSYPLGVANVALS-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-oxathiine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.02905 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.03633 185.0
[M+Na]+ 450.01827 189.8
[M-H]- 426.02177 186.0
[M+NH4]+ 445.06287 194.0
[M+K]+ 465.99221 184.2
[M+H-H2O]+ 410.02631 176.7
[M+HCOO]- 472.02725 182.8
[M+CH3COO]- 486.04290 221.2
[M+Na-2H]- 448.00372 181.9
[M]+ 427.02850 184.4
[M]- 427.02960 184.4
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.