CID 361555

Nsc624736

Structural Information

Molecular Formula
C16H12F3N3O4S
SMILES
C1C(=O)N(C(S1(=O)=O)C2=CC=C(C=C2)C(F)(F)F)NC(=O)C3=CC=NC=C3
InChI
InChI=1S/C16H12F3N3O4S/c17-16(18,19)12-3-1-11(2-4-12)15-22(13(23)9-27(15,25)26)21-14(24)10-5-7-20-8-6-10/h1-8,15H,9H2,(H,21,24)
InChIKey
HVHMTMSZACZCNX-UHFFFAOYSA-N
Compound name
N-[1,1,4-trioxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.05005 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05733 184.5
[M+Na]+ 422.03927 194.1
[M-H]- 398.04277 188.7
[M+NH4]+ 417.08387 196.6
[M+K]+ 438.01321 188.7
[M+H-H2O]+ 382.04731 174.2
[M+HCOO]- 444.04825 196.8
[M+CH3COO]- 458.06390 216.0
[M+Na-2H]- 420.02472 185.0
[M]+ 399.04950 183.0
[M]- 399.05060 183.0
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.