PubChemLite - 72845-98-8 (C33H27ClN2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC(=C4)C)C=C3)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C33H27ClN2/c1-23-5-3-7-31(21-23)35-29-17-11-26(12-18-29)33(25-9-15-28(34)16-10-25)27-13-19-30(20-14-27)36-32-8-4-6-24(2)22-32/h3-22,35H,1-2H3

InChIKey

TVZKALSEXSRWLR-UHFFFAOYSA-N

Compound name

N-[4-[(4-chlorophenyl)-[4-(3-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]phenyl]-3-methylaniline

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]+	487.19356	225.6
[M+Na]+	509.17550	230.9
[M-H]-	485.17900	240.5
[M+NH4]+	504.22010	232.4
[M+K]+	525.14944	220.5
[M+H-H2O]+	469.18354	212.2
[M+HCOO]-	531.18448	243.2
[M+CH3COO]-	545.20013	232.8
[M+Na-2H]-	507.16095	225.1
[M]+	486.18573	224.3
[M]-	486.18683	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.19356

225.6

[M+Na]+

509.17550

230.9

[M-H]-

485.17900

240.5

[M+NH4]+

504.22010

232.4

[M+K]+

525.14944

220.5

[M+H-H2O]+

469.18354

212.2

[M+HCOO]-

531.18448

243.2

[M+CH3COO]-

545.20013

232.8

[M+Na-2H]-

507.16095

225.1

[M]+

486.18573

224.3

[M]-

486.18683

224.3

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

72845-98-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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