CID 90111638

Zatolmilast

Structural Information

Molecular Formula
C21H15ClF3NO2
SMILES
C1=CC(=CC(=C1)Cl)C2=NC(=CC(=C2)CC3=CC=C(C=C3)CC(=O)O)C(F)(F)F
InChI
InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)
InChIKey
LTSUMTMGJHPGFX-UHFFFAOYSA-N
Compound name
2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

104
Patents

405.07434 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08162 191.1
[M+Na]+ 428.06356 200.4
[M-H]- 404.06706 194.4
[M+NH4]+ 423.10816 200.5
[M+K]+ 444.03750 191.9
[M+H-H2O]+ 388.07160 179.3
[M+HCOO]- 450.07254 201.6
[M+CH3COO]- 464.08819 219.1
[M+Na-2H]- 426.04901 191.9
[M]+ 405.07379 190.3
[M]- 405.07489 190.3
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