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

161
Patents

326.12982 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.137096 177.1
[M+Na]+ 349.119038 185.4
[M-H]- 325.122544 180.2
[M+NH4]+ 344.163643 188.0
[M+K]+ 365.092978 176.5
[M+H-H2O]+ 309.127080 165.3
[M+HCOO]- 371.128021 187.2
[M+CH3COO]- 385.143671 185.8
[M+Na-2H]- 347.104486 179.7
[M]+ 326.12927142 174.8
[M]- 326.13036858 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

literature stripe

Patent stripe

patents stripe