PubChemLite - Tradipitant (C28H16ClF6N5O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl

InChI

InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2

InChIKey

CAVRKWRKTNINFF-UHFFFAOYSA-N

Compound name

[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone

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]+	588.10198	235.0
[M+Na]+	610.08392	245.4
[M-H]-	586.08742	237.5
[M+NH4]+	605.12852	233.1
[M+K]+	626.05786	233.2
[M+H-H2O]+	570.09196	215.1
[M+HCOO]-	632.09290	236.5
[M+CH3COO]-	646.10855	238.7
[M+Na-2H]-	608.06937	232.1
[M]+	587.09415	231.6
[M]-	587.09525	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.10198

235.0

[M+Na]+

610.08392

245.4

[M-H]-

586.08742

237.5

[M+NH4]+

605.12852

233.1

[M+K]+

626.05786

233.2

[M+H-H2O]+

570.09196

215.1

[M+HCOO]-

632.09290

236.5

[M+CH3COO]-

646.10855

238.7

[M+Na-2H]-

608.06937

232.1

[M]+

587.09415

231.6

[M]-

587.09525

231.6

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

Tradipitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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