CID 91654625

Baz2-icr

Structural Information

Molecular Formula
C20H19N7
SMILES
CN1C=C(C=N1)CCN2C=NC(=C2C3=CC=C(C=C3)C#N)C4=CN(N=C4)C
InChI
InChI=1S/C20H19N7/c1-25-12-16(10-23-25)7-8-27-14-22-19(18-11-24-26(2)13-18)20(27)17-5-3-15(9-21)4-6-17/h3-6,10-14H,7-8H2,1-2H3
InChIKey
RRZVGDGTWNQAPW-UHFFFAOYSA-N
Compound name
4-[5-(1-methylpyrazol-4-yl)-3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

646
Patents

357.1702 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17748 178.2
[M+Na]+ 380.15942 189.8
[M-H]- 356.16292 181.3
[M+NH4]+ 375.20402 185.9
[M+K]+ 396.13336 181.8
[M+H-H2O]+ 340.16746 158.3
[M+HCOO]- 402.16840 193.9
[M+CH3COO]- 416.18405 186.4
[M+Na-2H]- 378.14487 175.1
[M]+ 357.16965 176.3
[M]- 357.17075 176.3
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