CID 9801006

Ym-358

Structural Information

Molecular Formula
C22H22N8
SMILES
CCC1=CN(N2C1=NC(=N2)CC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C22H22N8/c1-3-16-14-29(30-22(16)23-20(4-2)26-30)13-15-9-11-17(12-10-15)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,27,28)
InChIKey
LASWNZRBIPFGHP-UHFFFAOYSA-N
Compound name
2,7-diethyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

398.19675 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20403 192.1
[M+Na]+ 421.18597 209.1
[M+NH4]+ 416.23057 197.1
[M+K]+ 437.15991 207.2
[M-H]- 397.18947 195.9
[M+Na-2H]- 419.17142 202.0
[M]+ 398.19620 195.7
[M]- 398.19730 195.7
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