PubChemLite - 133381-52-9 (C34H31N5O)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(CC(=N1)C2=CC=CC=C2N=CC3=C(NC4=CC=CC=C43)C5=CC=CC=C5)C6=CC=C(C=C6)N(C)C

InChI

InChI=1S/C34H31N5O/c1-23(40)39-33(24-17-19-26(20-18-24)38(2)3)21-32(37-39)28-14-8-9-15-30(28)35-22-29-27-13-7-10-16-31(27)36-34(29)25-11-5-4-6-12-25/h4-20,22,33,36H,21H2,1-3H3

InChIKey

APRHEBFTXNDHPH-UHFFFAOYSA-N

Compound name

1-[3-[4-(dimethylamino)phenyl]-5-[2-[(2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone

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]+	526.26015	229.8
[M+Na]+	548.24209	235.4
[M-H]-	524.24559	244.4
[M+NH4]+	543.28669	234.8
[M+K]+	564.21603	226.9
[M+H-H2O]+	508.25013	216.1
[M+HCOO]-	570.25107	249.6
[M+CH3COO]-	584.26672	236.7
[M+Na-2H]-	546.22754	226.5
[M]+	525.25232	230.8
[M]-	525.25342	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.26015

229.8

[M+Na]+

548.24209

235.4

[M-H]-

524.24559

244.4

[M+NH4]+

543.28669

234.8

[M+K]+

564.21603

226.9

[M+H-H2O]+

508.25013

216.1

[M+HCOO]-

570.25107

249.6

[M+CH3COO]-

584.26672

236.7

[M+Na-2H]-

546.22754

226.5

[M]+

525.25232

230.8

[M]-

525.25342

230.8

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

133381-52-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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