CID 486624

N-butylharmine

Structural Information

Molecular Formula
C17H20N2O
SMILES
CCCCN1C2=C(C=CC(=C2)OC)C3=C1C(=NC=C3)C
InChI
InChI=1S/C17H20N2O/c1-4-5-10-19-16-11-13(20-3)6-7-14(16)15-8-9-18-12(2)17(15)19/h6-9,11H,4-5,10H2,1-3H3
InChIKey
ZTHNVHJIFDQKKE-UHFFFAOYSA-N
Compound name
9-butyl-7-methoxy-1-methylpyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

268.15756 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.16484 164.3
[M+Na]+ 291.14678 175.6
[M-H]- 267.15028 167.8
[M+NH4]+ 286.19138 182.9
[M+K]+ 307.12072 170.3
[M+H-H2O]+ 251.15482 156.3
[M+HCOO]- 313.15576 185.5
[M+CH3COO]- 327.17141 177.0
[M+Na-2H]- 289.13223 169.5
[M]+ 268.15701 170.6
[M]- 268.15811 170.6
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