CID 364764

Nsc631523

Structural Information

Molecular Formula
C18H9ClN2O4S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3C(=O)C(=O)N(C(=O)C3=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H9ClN2O4S/c19-9-5-7-10(8-6-9)21-17(24)14(22)13(15(23)18(21)25)16-20-11-3-1-2-4-12(11)26-16/h1-8,13H
InChIKey
IIKGBNWTZMYMJH-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)piperidine-2,3,5,6-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.99716 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.00444 186.2
[M+Na]+ 406.98638 199.3
[M-H]- 382.98988 195.9
[M+NH4]+ 402.03098 199.7
[M+K]+ 422.96032 192.0
[M+H-H2O]+ 366.99442 178.5
[M+HCOO]- 428.99536 197.5
[M+CH3COO]- 443.01101 197.7
[M+Na-2H]- 404.97183 185.0
[M]+ 383.99661 192.1
[M]- 383.99771 192.1
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

No patent data available for this compound.