CID 49766968

Chembl2164706

Structural Information

Molecular Formula
C19H14N2O2
SMILES
CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H14N2O2/c1-12-18-16(9-10-20-12)15-8-7-14(11-17(15)21-18)23-19(22)13-5-3-2-4-6-13/h2-11,21H,1H3
InChIKey
WNUVMMWVNIMADA-UHFFFAOYSA-N
Compound name
(1-methyl-9H-pyrido[3,4-b]indol-7-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

302.10553 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11281 169.8
[M+Na]+ 325.09475 179.9
[M-H]- 301.09825 175.3
[M+NH4]+ 320.13935 185.1
[M+K]+ 341.06869 173.3
[M+H-H2O]+ 285.10279 160.8
[M+HCOO]- 347.10373 189.5
[M+CH3COO]- 361.11938 181.3
[M+Na-2H]- 323.08020 175.5
[M]+ 302.10498 172.0
[M]- 302.10608 172.0
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