PubChemLite - Schembl2965863 (C33H29ClF3N3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C=C1)C3=C(C=C(N3)C4=CC=C(C=C4)Cl)CN5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F

InChI

InChI=1S/C33H29ClF3N3/c1-22-9-10-23-5-2-3-8-29(23)31(22)32-25(19-30(38-32)24-11-13-27(34)14-12-24)21-39-15-17-40(18-16-39)28-7-4-6-26(20-28)33(35,36)37/h2-14,19-20,38H,15-18,21H2,1H3

InChIKey

GWQKGUKIORYPHO-UHFFFAOYSA-N

Compound name

1-[[5-(4-chlorophenyl)-2-(2-methylnaphthalen-1-yl)-1H-pyrrol-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

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]+	560.20748	240.7
[M+Na]+	582.18942	248.7
[M-H]-	558.19292	247.2
[M+NH4]+	577.23402	243.0
[M+K]+	598.16336	235.5
[M+H-H2O]+	542.19746	223.5
[M+HCOO]-	604.19840	244.0
[M+CH3COO]-	618.21405	244.6
[M+Na-2H]-	580.17487	235.6
[M]+	559.19965	236.2
[M]-	559.20075	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.20748

240.7

[M+Na]+

582.18942

248.7

[M-H]-

558.19292

247.2

[M+NH4]+

577.23402

243.0

[M+K]+

598.16336

235.5

[M+H-H2O]+

542.19746

223.5

[M+HCOO]-

604.19840

244.0

[M+CH3COO]-

618.21405

244.6

[M+Na-2H]-

580.17487

235.6

[M]+

559.19965

236.2

[M]-

559.20075

236.2

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

Schembl2965863

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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