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

621
Patents

277.09818 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10546 163.2
[M+Na]+ 300.08740 172.2
[M-H]- 276.09090 165.3
[M+NH4]+ 295.13200 178.3
[M+K]+ 316.06134 165.6
[M+H-H2O]+ 260.09544 154.6
[M+HCOO]- 322.09638 174.4
[M+CH3COO]- 336.11203 173.6
[M+Na-2H]- 298.07285 165.0
[M]+ 277.09763 161.9
[M]- 277.09873 161.9
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.