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

73
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 194.2
[M+Na]+ 421.18597 206.3
[M-H]- 397.18947 199.7
[M+NH4]+ 416.23057 200.2
[M+K]+ 437.15991 197.0
[M+H-H2O]+ 381.19401 181.7
[M+HCOO]- 443.19495 210.6
[M+CH3COO]- 457.21060 202.9
[M+Na-2H]- 419.17142 192.7
[M]+ 398.19620 198.9
[M]- 398.19730 198.9
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

No patent data available for this compound.