PubChemLite - 14855-76-6 (C27H35N3)

Structural Information

Molecular Formula

SMILES

CC[N+](C)(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C

InChI

InChI=1S/C27H35N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20H,8H2,1-7H3/q+2

InChIKey

ZRJYQNPSWSGCMS-UHFFFAOYSA-N

Compound name

[4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium

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]+	402.29038	203.6
[M+Na]+	424.27232	205.5
[M-H]-	400.27582	216.0
[M+NH4]+	419.31692	214.4
[M+K]+	440.24626	190.8
[M+H-H2O]+	384.28036	198.1
[M+HCOO]-	446.28130	225.1
[M+CH3COO]-	460.29695	228.6
[M+Na-2H]-	422.25777	208.1
[M]+	401.28255	200.8
[M]-	401.28365	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.29038

203.6

[M+Na]+

424.27232

205.5

[M-H]-

400.27582

216.0

[M+NH4]+

419.31692

214.4

[M+K]+

440.24626

190.8

[M+H-H2O]+

384.28036

198.1

[M+HCOO]-

446.28130

225.1

[M+CH3COO]-

460.29695

228.6

[M+Na-2H]-

422.25777

208.1

[M]+

401.28255

200.8

[M]-

401.28365

200.8

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

14855-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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