PubChemLite - Act-389949 (C20H18F2N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C2=C(N=C(O2)C)C(=O)NC3=NN(N=C3)CC4=NC(=CO4)C(C)(F)F

InChI

InChI=1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29)

InChIKey

PBTWPEDVIMHJEO-UHFFFAOYSA-N

Compound name

N-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide

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]+	429.14812	195.4
[M+Na]+	451.13006	205.9
[M-H]-	427.13356	203.9
[M+NH4]+	446.17466	201.0
[M+K]+	467.10400	202.9
[M+H-H2O]+	411.13810	184.6
[M+HCOO]-	473.13904	212.5
[M+CH3COO]-	487.15469	205.3
[M+Na-2H]-	449.11551	193.6
[M]+	428.14029	200.7
[M]-	428.14139	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.14812

195.4

[M+Na]+

451.13006

205.9

[M-H]-

427.13356

203.9

[M+NH4]+

446.17466

201.0

[M+K]+

467.10400

202.9

[M+H-H2O]+

411.13810

184.6

[M+HCOO]-

473.13904

212.5

[M+CH3COO]-

487.15469

205.3

[M+Na-2H]-

449.11551

193.6

[M]+

428.14029

200.7

[M]-

428.14139

200.7

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

Act-389949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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