PubChemLite - 1871-22-3 (C40H32N8O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=CC=C4)C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C40H32N8O2/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34/h3-28H,1-2H3/q+2

InChIKey

IPHKOIQHBLKHPT-UHFFFAOYSA-N

Compound name

2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium

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]+	657.27211	262.3
[M+Na]+	679.25405	266.9
[M-H]-	655.25755	276.7
[M+NH4]+	674.29865	252.2
[M+K]+	695.22799	245.4
[M+H-H2O]+	639.26209	246.7
[M+HCOO]-	701.26303	272.0
[M+CH3COO]-	715.27868	263.3
[M+Na-2H]-	677.23950	262.7
[M]+	656.26428	260.8
[M]-	656.26538	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.27211

262.3

[M+Na]+

679.25405

266.9

[M-H]-

655.25755

276.7

[M+NH4]+

674.29865

252.2

[M+K]+

695.22799

245.4

[M+H-H2O]+

639.26209

246.7

[M+HCOO]-

701.26303

272.0

[M+CH3COO]-

715.27868

263.3

[M+Na-2H]-

677.23950

262.7

[M]+

656.26428

260.8

[M]-

656.26538

260.8

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

1871-22-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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