CID 5311200

L-745870

Structural Information

Molecular Formula
C18H19ClN4
SMILES
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKey
OGJGQVFWEPNYSB-UHFFFAOYSA-N
Compound name
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

101
References

155
Patents

326.12982 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13710 177.1
[M+Na]+ 349.11904 185.4
[M-H]- 325.12254 180.2
[M+NH4]+ 344.16364 188.0
[M+K]+ 365.09298 176.5
[M+H-H2O]+ 309.12708 165.3
[M+HCOO]- 371.12802 187.2
[M+CH3COO]- 385.14367 185.8
[M+Na-2H]- 347.10449 179.7
[M]+ 326.12927 174.8
[M]- 326.13037 174.8
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.