PubChemLite - 2,4-bis[4-(n,n-diphenylamino)-2,6-dihydroxyphenyl]squaraine (C40H30N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC(=C(C(=C3)O)C4C(=O)C(C4=O)C5=C(C=C(C=C5O)N(C6=CC=CC=C6)C7=CC=CC=C7)O)O

InChI

InChI=1S/C40H30N2O6/c43-31-21-29(41(25-13-5-1-6-14-25)26-15-7-2-8-16-26)22-32(44)35(31)37-39(47)38(40(37)48)36-33(45)23-30(24-34(36)46)42(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-24,37-38,43-46H

InChIKey

BREAONLHGJGTTO-UHFFFAOYSA-N

Compound name

2,4-bis[2,6-dihydroxy-4-(N-phenylanilino)phenyl]cyclobutane-1,3-dione

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]+	635.21768	253.1
[M+Na]+	657.19962	253.3
[M-H]-	633.20312	268.9
[M+NH4]+	652.24422	243.5
[M+K]+	673.17356	253.2
[M+H-H2O]+	617.20766	230.6
[M+HCOO]-	679.20860	267.2
[M+CH3COO]-	693.22425	255.6
[M+Na-2H]-	655.18507	248.3
[M]+	634.20985	258.1
[M]-	634.21095	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.21768

253.1

[M+Na]+

657.19962

253.3

[M-H]-

633.20312

268.9

[M+NH4]+

652.24422

243.5

[M+K]+

673.17356

253.2

[M+H-H2O]+

617.20766

230.6

[M+HCOO]-

679.20860

267.2

[M+CH3COO]-

693.22425

255.6

[M+Na-2H]-

655.18507

248.3

[M]+

634.20985

258.1

[M]-

634.21095

258.1

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

2,4-bis[4-(n,n-diphenylamino)-2,6-dihydroxyphenyl]squaraine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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