PubChemLite - 68911-99-9 (C29H37ClN3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H37ClN3/c1-7-32(8-2)24-15-11-22(12-16-24)29(27-20-19-26(31(5)6)21-28(27)30)23-13-17-25(18-14-23)33(9-3)10-4/h11-21H,7-10H2,1-6H3/q+1

InChIKey

QPPYBBAQZWKIMR-UHFFFAOYSA-N

Compound name

[4-[[2-chloro-4-(dimethylamino)phenyl]-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

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]+	463.27488	224.2
[M+Na]+	485.25682	226.5
[M-H]-	461.26032	235.9
[M+NH4]+	480.30142	233.7
[M+K]+	501.23076	215.3
[M+H-H2O]+	445.26486	215.7
[M+HCOO]-	507.26580	241.8
[M+CH3COO]-	521.28145	246.2
[M+Na-2H]-	483.24227	221.8
[M]+	462.26705	226.6
[M]-	462.26815	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.27488

224.2

[M+Na]+

485.25682

226.5

[M-H]-

461.26032

235.9

[M+NH4]+

480.30142

233.7

[M+K]+

501.23076

215.3

[M+H-H2O]+

445.26486

215.7

[M+HCOO]-

507.26580

241.8

[M+CH3COO]-

521.28145

246.2

[M+Na-2H]-

483.24227

221.8

[M]+

462.26705

226.6

[M]-

462.26815

226.6

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

68911-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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