PubChemLite - Schembl12832746 (C29H25F3N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C(C1CN(C1)C(C2=CC=C(C=C2)C3=NNC(=O)O3)C4=CC=CC(=C4)C#N)C5=CC(=CC(=C5)F)F)F

InChI

InChI=1S/C29H25F3N4O2/c1-29(2,32)25(21-11-23(30)13-24(31)12-21)22-15-36(16-22)26(20-5-3-4-17(10-20)14-33)18-6-8-19(9-7-18)27-34-35-28(37)38-27/h3-13,22,25-26H,15-16H2,1-2H3,(H,35,37)

InChIKey

SROKVDFDVQITLS-UHFFFAOYSA-N

Compound name

3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]methyl]benzonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	519.20021	220.7
[M+Na]+	541.18215	227.0
[M-H]-	517.18565	223.5
[M+NH4]+	536.22675	214.9
[M+K]+	557.15609	222.3
[M+H-H2O]+	501.19019	194.6
[M+HCOO]-	563.19113	225.4
[M+CH3COO]-	577.20678	223.4
[M+Na-2H]-	539.16760	214.1
[M]+	518.19238	218.9
[M]-	518.19348	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.20021

220.7

[M+Na]+

541.18215

227.0

[M-H]-

517.18565

223.5

[M+NH4]+

536.22675

214.9

[M+K]+

557.15609

222.3

[M+H-H2O]+

501.19019

194.6

[M+HCOO]-

563.19113

225.4

[M+CH3COO]-

577.20678

223.4

[M+Na-2H]-

539.16760

214.1

[M]+

518.19238

218.9

[M]-

518.19348

218.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl12832746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe