CID 3045965

2,3,4,9-tetrahydro-6-chloro-1-(3-indolylmethyl)-1h-pyrido(3,4-b)indole

Structural Information

Molecular Formula
C20H18ClN3
SMILES
C1CNC(C2=C1C3=C(N2)C=CC(=C3)Cl)CC4=CNC5=CC=CC=C54
InChI
InChI=1S/C20H18ClN3/c21-13-5-6-18-16(10-13)15-7-8-22-19(20(15)24-18)9-12-11-23-17-4-2-1-3-14(12)17/h1-6,10-11,19,22-24H,7-9H2
InChIKey
VCNPCBHFMRPNLI-UHFFFAOYSA-N
Compound name
6-chloro-1-(1H-indol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.11893 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12621 177.4
[M+Na]+ 358.10815 188.4
[M-H]- 334.11165 179.8
[M+NH4]+ 353.15275 192.8
[M+K]+ 374.08209 177.4
[M+H-H2O]+ 318.11619 169.1
[M+HCOO]- 380.11713 187.5
[M+CH3COO]- 394.13278 186.9
[M+Na-2H]- 356.09360 179.8
[M]+ 335.11838 176.6
[M]- 335.11948 176.6
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

patents stripe