CID 6603897

158985-08-1

Structural Information

Molecular Formula
C18H19IN4
SMILES
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)I
InChI
InChI=1S/C18H19IN4/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
OOEUHRGMLFVKQO-UHFFFAOYSA-N
Compound name
3-[[4-(4-iodophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

18
Patents

418.06543 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07271 170.7
[M+Na]+ 441.05465 171.3
[M-H]- 417.05815 166.9
[M+NH4]+ 436.09925 177.0
[M+K]+ 457.02859 169.5
[M+H-H2O]+ 401.06269 155.9
[M+HCOO]- 463.06363 181.0
[M+CH3COO]- 477.07928 175.9
[M+Na-2H]- 439.04010 163.5
[M]+ 418.06488 164.2
[M]- 418.06598 164.2
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