PubChemLite - Asp-4058 (C19H12F6N4O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)N=CN4)C(F)(F)F

InChI

InChI=1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27)/t9-/m0/s1

InChIKey

NJNXCJPSMWKXHO-VIFPVBQESA-N

Compound name

3-(3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazole

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]+	443.09374	191.1
[M+Na]+	465.07568	196.9
[M+NH4]+	460.12028	191.5
[M+K]+	481.04962	196.4
[M-H]-	441.07918	186.1
[M+Na-2H]-	463.06113	192.5
[M]+	442.08591	190.1
[M]-	442.08701	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09374

191.1

[M+Na]+

465.07568

196.9

[M+NH4]+

460.12028

191.5

[M+K]+

481.04962

196.4

[M-H]-

441.07918

186.1

[M+Na-2H]-

463.06113

192.5

[M]+

442.08591

190.1

[M]-

442.08701

190.1

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

Asp-4058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe