CID 71492799

Verdinexor

Structural Information

Molecular Formula
C18H12F6N6O
SMILES
C1=CC=NC(=C1)NNC(=O)/C=C\N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-
InChIKey
OPAKEJZFFCECPN-XQRVVYSFSA-N
Compound name
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

19
References

598
Patents

442.0977 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10498 196.1
[M+Na]+ 465.08692 204.6
[M-H]- 441.09042 194.1
[M+NH4]+ 460.13152 200.8
[M+K]+ 481.06086 196.4
[M+H-H2O]+ 425.09496 180.1
[M+HCOO]- 487.09590 207.7
[M+CH3COO]- 501.11155 229.6
[M+Na-2H]- 463.07237 198.5
[M]+ 442.09715 188.2
[M]- 442.09825 188.2
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