CID 480112

Isopropyl 2-chloro-5-[(3-trifluoromethyl-5,6-dihydro-1,4-dithiin-2-carbonyl)amino]]benzoate

Structural Information

Molecular Formula
C16H17ClF3NO3S2
SMILES
CC(C)OC(C1=C(C=CC(=C1)NC(=O)C2=C(SCCS2)C(F)(F)F)Cl)O
InChI
InChI=1S/C16H17ClF3NO3S2/c1-8(2)24-15(23)10-7-9(3-4-11(10)17)21-14(22)12-13(16(18,19)20)26-6-5-25-12/h3-4,7-8,15,23H,5-6H2,1-2H3,(H,21,22)
InChIKey
CZVMRDOAGRKSOK-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-dithiine-5-carboxamide
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 183.4
[M+Na]+ 450.01827 188.0
[M-H]- 426.02177 183.6
[M+NH4]+ 445.06287 193.6
[M+K]+ 465.99221 181.5
[M+H-H2O]+ 410.02631 175.2
[M+HCOO]- 472.02725 181.8
[M+CH3COO]- 486.04290 221.0
[M+Na-2H]- 448.00372 179.8
[M]+ 427.02850 182.5
[M]- 427.02960 182.5
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.