PubChemLite - Neotetrazolium (C38H28N8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)[N+]5=NC(=NN5C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C38H28N8/c1-5-13-31(14-6-1)37-39-43(33-17-9-3-10-18-33)45(41-37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)46-42-38(32-15-7-2-8-16-32)40-44(46)34-19-11-4-12-20-34/h1-28H/q+2

InChIKey

JUJXXOZULQHOGI-UHFFFAOYSA-N

Compound name

2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)phenyl]phenyl]-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]+	597.25098	248.9
[M+Na]+	619.23292	253.9
[M-H]-	595.23642	262.5
[M+NH4]+	614.27752	240.9
[M+K]+	635.20686	230.9
[M+H-H2O]+	579.24096	233.6
[M+HCOO]-	641.24190	259.2
[M+CH3COO]-	655.25755	250.6
[M+Na-2H]-	617.21837	251.0
[M]+	596.24315	244.4
[M]-	596.24425	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.25098

248.9

[M+Na]+

619.23292

253.9

[M-H]-

595.23642

262.5

[M+NH4]+

614.27752

240.9

[M+K]+

635.20686

230.9

[M+H-H2O]+

579.24096

233.6

[M+HCOO]-

641.24190

259.2

[M+CH3COO]-

655.25755

250.6

[M+Na-2H]-

617.21837

251.0

[M]+

596.24315

244.4

[M]-

596.24425

244.4

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

Neotetrazolium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe