CID 44630130

151390-91-9

Structural Information

Molecular Formula

C₂₂H₁₈N₅O₂

SMILES

COC1=CC=C(C=C1)N2N=C(N=[N+]2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H18N5O2/c1-28-20-11-7-18(8-12-20)26-24-22(17-5-3-16(15-23)4-6-17)25-27(26)19-9-13-21(29-2)14-10-19/h3-14H,1-2H3/q+1

InChIKey

UGBZTEGFYVZIND-UHFFFAOYSA-N

Compound name

4-[2,3-bis(4-methoxyphenyl)tetrazol-2-ium-5-yl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 384.14606 Da
Monoisotopic Mass: 6.0
XlogP (predicted)

Profile

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]+	385.153336	195.9
[M+Na]+	407.135278	206.0
[M-H]-	383.138784	200.3
[M+NH4]+	402.179883	200.9
[M+K]+	423.109218	192.4
[M+H-H2O]+	367.143320	177.9
[M+HCOO]-	429.144261	210.4
[M+CH3COO]-	443.159911	221.7
[M+Na-2H]-	405.120726	198.6
[M]+	384.14551142	191.5
[M]-	384.14660858	191.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe