CID 58773826

727718-93-6

Structural Information

Molecular Formula
C22H22ClN9
SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CN=[N+]=[N-])Cl
InChI
InChI=1S/C22H22ClN9/c1-2-3-8-20-26-21(23)19(13-25-29-24)32(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-27-30-31-28-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,27,28,30,31)
InChIKey
WSECDZBYSJWHFL-UHFFFAOYSA-N
Compound name
5-[2-[4-[[5-(azidomethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

447.16867 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.17595 207.7
[M+Na]+ 470.15789 215.3
[M-H]- 446.16139 214.9
[M+NH4]+ 465.20249 211.8
[M+K]+ 486.13183 201.2
[M+H-H2O]+ 430.16593 197.0
[M+HCOO]- 492.16687 226.3
[M+CH3COO]- 506.18252 230.2
[M+Na-2H]- 468.14334 212.3
[M]+ 447.16812 209.3
[M]- 447.16922 209.3
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