CID 470321

Schembl8930187

Structural Information

Molecular Formula
C12H12ClNOS2
SMILES
CC1=C(SCCS1)C(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClNOS2/c1-8-11(17-7-6-16-8)12(15)14-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
AZSHDSWVNGNDRT-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-6-methyl-2,3-dihydro-1,4-dithiine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

285.00488 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.01216 156.8
[M+Na]+ 307.99410 164.0
[M-H]- 283.99760 163.0
[M+NH4]+ 303.03870 173.8
[M+K]+ 323.96804 157.4
[M+H-H2O]+ 268.00214 151.3
[M+HCOO]- 330.00308 164.0
[M+CH3COO]- 344.01873 167.8
[M+Na-2H]- 305.97955 157.0
[M]+ 285.00433 157.6
[M]- 285.00543 157.6
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

patents stripe