CID 366752

Nsc635525

Structural Information

Molecular Formula
C19H9F3N2O4S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3C(=O)C(=O)N(C(=O)C3=O)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C19H9F3N2O4S/c20-19(21,22)9-4-3-5-10(8-9)24-17(27)14(25)13(15(26)18(24)28)16-23-11-6-1-2-7-12(11)29-16/h1-8,13H
InChIKey
JVKDNDNHACUQKN-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]piperidine-2,3,5,6-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0235 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.03078 194.2
[M+Na]+ 441.01272 206.5
[M-H]- 417.01622 199.8
[M+NH4]+ 436.05732 205.2
[M+K]+ 456.98666 199.3
[M+H-H2O]+ 401.02076 183.4
[M+HCOO]- 463.02170 204.9
[M+CH3COO]- 477.03735 221.8
[M+Na-2H]- 438.99817 192.4
[M]+ 418.02295 194.7
[M]- 418.02405 194.7
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.