PubChemLite - Chembl1093520 (C26H25ClF3N3O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)N4C5=C(C=C(C=C5)C(F)(F)F)N=C4C6=CC=C(C=C6)NC(=O)CCl

InChI

InChI=1S/C26H25ClF3N3O/c27-14-23(34)31-20-4-1-18(2-5-20)24-32-21-10-19(26(28,29)30)3-6-22(21)33(24)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,31,34)

InChIKey

GXGFAHOWNLCKRA-UHFFFAOYSA-N

Compound name

N-[4-[1-(1-adamantyl)-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]-2-chloroacetamide

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]+	488.17110	209.6
[M+Na]+	510.15304	213.8
[M-H]-	486.15654	205.7
[M+NH4]+	505.19764	224.2
[M+K]+	526.12698	205.4
[M+H-H2O]+	470.16108	195.9
[M+HCOO]-	532.16202	205.7
[M+CH3COO]-	546.17767	213.2
[M+Na-2H]-	508.13849	214.2
[M]+	487.16327	210.2
[M]-	487.16437	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17110

209.6

[M+Na]+

510.15304

213.8

[M-H]-

486.15654

205.7

[M+NH4]+

505.19764

224.2

[M+K]+

526.12698

205.4

[M+H-H2O]+

470.16108

195.9

[M+HCOO]-

532.16202

205.7

[M+CH3COO]-

546.17767

213.2

[M+Na-2H]-

508.13849

214.2

[M]+

487.16327

210.2

[M]-

487.16437

210.2

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

Chembl1093520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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