CID 10018818

Schembl1075726

Structural Information

Molecular Formula
C15H11ClN2O2S
SMILES
C1=CC=C2C(=C1)NC(C(S2(=O)=O)C#N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H11ClN2O2S/c16-11-7-5-10(6-8-11)15-14(9-17)21(19,20)13-4-2-1-3-12(13)18-15/h1-8,14-15,18H
InChIKey
NVSVRADWBOQMJD-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,4-benzothiazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

318.02298 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03026 174.9
[M+Na]+ 341.01220 188.8
[M-H]- 317.01570 179.6
[M+NH4]+ 336.05680 190.4
[M+K]+ 356.98614 178.9
[M+H-H2O]+ 301.02024 162.8
[M+HCOO]- 363.02118 181.9
[M+CH3COO]- 377.03683 184.7
[M+Na-2H]- 338.99765 178.0
[M]+ 318.02243 171.6
[M]- 318.02353 171.6
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

patents stripe