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

literature stripe

Patent stripe

patents stripe