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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.