CID 129044

120128-20-3

Structural Information

Molecular Formula
C25H21N5O2
SMILES
C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)OCC4=CC=CC=C4CC5=NNN=N5
InChI
InChI=1S/C25H21N5O2/c1-2-7-20(19(6-1)15-25-27-29-30-28-25)16-31-22-11-13-23(14-12-22)32-17-21-10-9-18-5-3-4-8-24(18)26-21/h1-14H,15-17H2,(H,27,28,29,30)
InChIKey
JELDFLOBXROBFH-UHFFFAOYSA-N
Compound name
2-[[4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenoxy]methyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

309
Patents

423.16953 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.17681 201.1
[M+Na]+ 446.15875 209.1
[M-H]- 422.16225 206.9
[M+NH4]+ 441.20335 204.9
[M+K]+ 462.13269 199.7
[M+H-H2O]+ 406.16679 186.7
[M+HCOO]- 468.16773 217.3
[M+CH3COO]- 482.18338 208.4
[M+Na-2H]- 444.14420 206.2
[M]+ 423.16898 203.1
[M]- 423.17008 203.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe