PubChemLite - 141274-57-9 (C37H54N3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H54N3/c1-7-25-38(26-8-2)34-19-13-31(14-20-34)37(32-15-21-35(22-16-32)39(27-9-3)28-10-4)33-17-23-36(24-18-33)40(29-11-5)30-12-6/h13-24H,7-12,25-30H2,1-6H3/q+1

InChIKey

QIBQMLKWFSWJBK-UHFFFAOYSA-N

Compound name

[4-[bis[4-(dipropylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dipropylazanium

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]+	541.43904	252.1
[M+Na]+	563.42098	249.1
[M-H]-	539.42448	262.0
[M+NH4]+	558.46558	256.9
[M+K]+	579.39492	237.8
[M+H-H2O]+	523.42902	241.0
[M+HCOO]-	585.42996	271.3
[M+CH3COO]-	599.44561	264.6
[M+Na-2H]-	561.40643	246.8
[M]+	540.43121	253.9
[M]-	540.43231	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.43904

252.1

[M+Na]+

563.42098

249.1

[M-H]-

539.42448

262.0

[M+NH4]+

558.46558

256.9

[M+K]+

579.39492

237.8

[M+H-H2O]+

523.42902

241.0

[M+HCOO]-

585.42996

271.3

[M+CH3COO]-

599.44561

264.6

[M+Na-2H]-

561.40643

246.8

[M]+

540.43121

253.9

[M]-

540.43231

253.9

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

141274-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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