CID 51087

Itazigrel

Structural Information

Molecular Formula
C18H14F3NO2S
SMILES
COC1=CC=C(C=C1)C2=C(SC(=N2)C(F)(F)F)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H14F3NO2S/c1-23-13-7-3-11(4-8-13)15-16(25-17(22-15)18(19,20)21)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3
InChIKey
CIPBQTCSXVEDSG-UHFFFAOYSA-N
Compound name
4,5-bis(4-methoxyphenyl)-2-(trifluoromethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

13
References

849
Patents

365.06973 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.077006 180.9
[M+Na]+ 388.058948 191.6
[M-H]- 364.062454 186.7
[M+NH4]+ 383.103553 194.8
[M+K]+ 404.032888 185.7
[M+H-H2O]+ 348.066990 170.3
[M+HCOO]- 410.067931 195.6
[M+CH3COO]- 424.083581 212.3
[M+Na-2H]- 386.044396 180.0
[M]+ 365.06918142 183.2
[M]- 365.07027858 183.2
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