CID 87173364

Schembl896413

Structural Information

Molecular Formula
C20H17F3N2O4S
SMILES
COC1=C(C=CC(=C1)C[C@H]2C(=O)NC(=O)S2)C(=O)NCC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H17F3N2O4S/c1-29-15-8-12(9-16-18(27)25-19(28)30-16)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t16-/m0/s1
InChIKey
RXRULMGJKSLDFM-INIZCTEOSA-N
Compound name
4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

438.08612 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.09340 198.5
[M+Na]+ 461.07534 205.4
[M-H]- 437.07884 201.9
[M+NH4]+ 456.11994 207.7
[M+K]+ 477.04928 198.9
[M+H-H2O]+ 421.08338 187.9
[M+HCOO]- 483.08432 208.9
[M+CH3COO]- 497.09997 225.2
[M+Na-2H]- 459.06079 194.6
[M]+ 438.08557 196.7
[M]- 438.08667 196.7
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.