CID 44630130

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

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

8
Patents

384.14606 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15334 195.9
[M+Na]+ 407.13528 206.0
[M-H]- 383.13878 200.3
[M+NH4]+ 402.17988 200.9
[M+K]+ 423.10922 192.4
[M+H-H2O]+ 367.14332 177.9
[M+HCOO]- 429.14426 210.4
[M+CH3COO]- 443.15991 221.7
[M+Na-2H]- 405.12073 198.6
[M]+ 384.14551 191.5
[M]- 384.14661 191.5
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