CID 5749116

Brn 4267172

Structural Information

Molecular Formula
C20H17N3O2
SMILES
CCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C4=CN=CC=C4
InChI
InChI=1S/C20H17N3O2/c1-2-10-25-20(24)17-11-15-14-7-3-4-8-16(14)22-19(15)18(23-17)13-6-5-9-21-12-13/h3-9,11-12,22H,2,10H2,1H3
InChIKey
XTWGGNCKUJILMZ-UHFFFAOYSA-N
Compound name
propyl 1-pyridin-3-yl-9H-pyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.13208 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13936 179.0
[M+Na]+ 354.12130 188.5
[M-H]- 330.12480 182.8
[M+NH4]+ 349.16590 191.6
[M+K]+ 370.09524 181.5
[M+H-H2O]+ 314.12934 168.8
[M+HCOO]- 376.13028 196.8
[M+CH3COO]- 390.14593 189.1
[M+Na-2H]- 352.10675 184.0
[M]+ 331.13153 181.8
[M]- 331.13263 181.8
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.