CID 44630132

2,3-bis(4-methylphenyl)-5-(4-cyanophenyl)tetrazolium chloride

Structural Information

Molecular Formula
C22H18N5
SMILES
CC1=CC=C(C=C1)N2N=C(N=[N+]2C3=CC=C(C=C3)C)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H18N5/c1-16-3-11-20(12-4-16)26-24-22(19-9-7-18(15-23)8-10-19)25-27(26)21-13-5-17(2)6-14-21/h3-14H,1-2H3/q+1
InChIKey
YVBAOTIWXAYBDX-UHFFFAOYSA-N
Compound name
4-[2,3-bis(4-methylphenyl)tetrazol-2-ium-5-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

352.15622 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16350 191.3
[M+Na]+ 375.14544 202.1
[M-H]- 351.14894 195.7
[M+NH4]+ 370.19004 197.9
[M+K]+ 391.11938 187.0
[M+H-H2O]+ 335.15348 173.7
[M+HCOO]- 397.15442 205.6
[M+CH3COO]- 411.17007 198.4
[M+Na-2H]- 373.13089 193.8
[M]+ 352.15567 184.8
[M]- 352.15677 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe