CID 132212252

2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(piperazin-1-yl)benzonitrile dihydrochloride

Structural Information

Molecular Formula
C18H17N5O
SMILES
C1CN(CCN1)C2=CC(=C(C=C2)C#N)OC3=CN=C4C(=C3)C=CN4
InChI
InChI=1S/C18H17N5O/c19-11-14-1-2-15(23-7-5-20-6-8-23)10-17(14)24-16-9-13-3-4-21-18(13)22-12-16/h1-4,9-10,12,20H,5-8H2,(H,21,22)
InChIKey
LAHBNCNQYFOBTM-UHFFFAOYSA-N
Compound name
4-piperazin-1-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

319.1433 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15058 173.7
[M+Na]+ 342.13252 182.6
[M-H]- 318.13602 173.3
[M+NH4]+ 337.17712 181.4
[M+K]+ 358.10646 172.4
[M+H-H2O]+ 302.14056 155.5
[M+HCOO]- 364.14150 183.8
[M+CH3COO]- 378.15715 180.2
[M+Na-2H]- 340.11797 176.1
[M]+ 319.14275 163.7
[M]- 319.14385 163.7
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