CID 480111

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

Structural Information

Molecular Formula
C16H20ClNO3S2
SMILES
CC1=C(SCCS1)C(=O)NC2=CC(=C(C=C2)Cl)C(O)OC(C)C
InChI
InChI=1S/C16H20ClNO3S2/c1-9(2)21-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)22-6-7-23-14/h4-5,8-9,16,20H,6-7H2,1-3H3,(H,18,19)
InChIKey
XFRBXTLMYNTWRD-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-[hydroxy(propan-2-yloxy)methyl]phenyl]-6-methyl-2,3-dihydro-1,4-dithiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.0573 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.06458 178.2
[M+Na]+ 396.04652 182.5
[M-H]- 372.05002 182.5
[M+NH4]+ 391.09112 190.7
[M+K]+ 412.02046 176.6
[M+H-H2O]+ 356.05456 172.5
[M+HCOO]- 418.05550 181.0
[M+CH3COO]- 432.07115 213.5
[M+Na-2H]- 394.03197 174.7
[M]+ 373.05675 180.8
[M]- 373.05785 180.8
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.