CID 4908365

Jnj-7777120

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O

SMILES

CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)Cl

InChI

InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3

InChIKey

HUQJRYMLJBBEDO-UHFFFAOYSA-N

Compound name

(5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 148
References: 630
Patents: 277.09818 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.105456	163.2
[M+Na]+	300.087398	172.2
[M-H]-	276.090904	165.3
[M+NH4]+	295.132003	178.3
[M+K]+	316.061338	165.6
[M+H-H2O]+	260.095440	154.6
[M+HCOO]-	322.096381	174.4
[M+CH3COO]-	336.112031	173.6
[M+Na-2H]-	298.072846	165.0
[M]+	277.09763142	161.9
[M]-	277.09872858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe