CID 486628

Chembl1180076

Structural Information

Molecular Formula
C16H19N2O
SMILES
CCC[N+]1=C(C2=C(C=C1)C3=C(N2)C=C(C=C3)OC)C
InChI
InChI=1S/C16H18N2O/c1-4-8-18-9-7-14-13-6-5-12(19-3)10-15(13)17-16(14)11(18)2/h5-7,9-10H,4,8H2,1-3H3/p+1
InChIKey
QFGPVRWNFTZFLG-UHFFFAOYSA-O
Compound name
7-methoxy-1-methyl-2-propyl-9H-pyrido[3,4-b]indol-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.14973 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15701 161.5
[M+Na]+ 278.13895 172.6
[M-H]- 254.14245 164.3
[M+NH4]+ 273.18355 179.7
[M+K]+ 294.11289 161.4
[M+H-H2O]+ 238.14699 156.8
[M+HCOO]- 300.14793 181.3
[M+CH3COO]- 314.16358 189.9
[M+Na-2H]- 276.12440 169.3
[M]+ 255.14918 164.5
[M]- 255.15028 164.5
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

No patent data available for this compound.