CID 6250668

Tcmdc-125486

Structural Information

Molecular Formula
C20H15N3O3
SMILES
COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)/C=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H15N3O3/c1-26-15-7-8-16-17-10-11-21-18(20(17)22-19(16)12-15)9-4-13-2-5-14(6-3-13)23(24)25/h2-12,22H,1H3/b9-4+
InChIKey
RACKRQSOLIUNNO-RUDMXATFSA-N
Compound name
7-methoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]-9H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

345.11133 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11861 180.0
[M+Na]+ 368.10055 188.2
[M-H]- 344.10405 185.4
[M+NH4]+ 363.14515 192.5
[M+K]+ 384.07449 177.1
[M+H-H2O]+ 328.10859 174.7
[M+HCOO]- 390.10953 200.8
[M+CH3COO]- 404.12518 204.7
[M+Na-2H]- 366.08600 187.5
[M]+ 345.11078 180.5
[M]- 345.11188 180.5
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