CID 3565

Harmalol

Structural Information

Molecular Formula
C12H12N2O
SMILES
CC1=NCCC2=C1NC3=C2C=CC(=C3)O
InChI
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3
InChIKey
RHVPEFQDYMMNSY-UHFFFAOYSA-N
Compound name
1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-7-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

55
References

620
Patents

200.09496 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.10224 142.2
[M+Na]+ 223.08418 153.1
[M-H]- 199.08768 143.3
[M+NH4]+ 218.12878 162.0
[M+K]+ 239.05812 147.5
[M+H-H2O]+ 183.09222 135.7
[M+HCOO]- 245.09316 160.9
[M+CH3COO]- 259.10881 155.0
[M+Na-2H]- 221.06963 149.2
[M]+ 200.09441 141.6
[M]- 200.09551 141.6
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