CID 135448709

325996-04-1

Structural Information

Molecular Formula
C10H7F3N2OS
SMILES
C1C(=O)NC(=NC2=CC=CC(=C2)C(F)(F)F)S1
InChI
InChI=1S/C10H7F3N2OS/c11-10(12,13)6-2-1-3-7(4-6)14-9-15-8(16)5-17-9/h1-4H,5H2,(H,14,15,16)
InChIKey
CRWZRQBAORPLIN-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

260.02313 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03041 151.1
[M+Na]+ 283.01235 159.9
[M-H]- 259.01585 152.9
[M+NH4]+ 278.05695 168.6
[M+K]+ 298.98629 155.0
[M+H-H2O]+ 243.02039 142.0
[M+HCOO]- 305.02133 165.3
[M+CH3COO]- 319.03698 191.6
[M+Na-2H]- 280.99780 151.9
[M]+ 260.02258 145.8
[M]- 260.02368 145.8
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