CID 513481

Chembl4129412

Structural Information

Molecular Formula
C16H12N4O
SMILES
CN1C=NC=C1C(=O)C2=NC=CC3=C2NC4=CC=CC=C34
InChI
InChI=1S/C16H12N4O/c1-20-9-17-8-13(20)16(21)15-14-11(6-7-18-15)10-4-2-3-5-12(10)19-14/h2-9,19H,1H3
InChIKey
AKUVPIGMKLIECB-UHFFFAOYSA-N
Compound name
(3-methylimidazol-4-yl)-(9H-pyrido[3,4-b]indol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

276.1011 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10838 162.4
[M+Na]+ 299.09032 174.8
[M-H]- 275.09382 166.4
[M+NH4]+ 294.13492 178.1
[M+K]+ 315.06426 168.1
[M+H-H2O]+ 259.09836 153.4
[M+HCOO]- 321.09930 182.5
[M+CH3COO]- 335.11495 174.6
[M+Na-2H]- 297.07577 167.2
[M]+ 276.10055 165.8
[M]- 276.10165 165.8
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.