CID 53359

Tolrestat

Structural Information

Molecular Formula
C16H14F3NO3S
SMILES
CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC
InChI
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKey
LUBHDINQXIHVLS-UHFFFAOYSA-N
Compound name
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

248
References

5588
Patents

357.06464 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07192 176.0
[M+Na]+ 380.05386 183.3
[M-H]- 356.05736 176.4
[M+NH4]+ 375.09846 190.0
[M+K]+ 396.02780 179.4
[M+H-H2O]+ 340.06190 166.8
[M+HCOO]- 402.06284 186.8
[M+CH3COO]- 416.07849 216.1
[M+Na-2H]- 378.03931 175.7
[M]+ 357.06409 176.9
[M]- 357.06519 176.9
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