CID 5488302

Harmol sulfate

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₄S

SMILES

CC1=NC=CC2=C1NC3=C2C=CC(=C3)OS(=O)(=O)O

InChI

InChI=1S/C12H10N2O4S/c1-7-12-10(4-5-13-7)9-3-2-8(6-11(9)14-12)18-19(15,16)17/h2-6,14H,1H3,(H,15,16,17)

InChIKey

XOPVDDSGVTVABP-UHFFFAOYSA-N

Compound name

(1-methyl-9H-pyrido[3,4-b]indol-7-yl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 0
Patents: 278.03613 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	279.043406	158.8
[M+Na]+	301.025348	171.2
[M-H]-	277.028854	160.6
[M+NH4]+	296.069953	175.8
[M+K]+	316.999288	166.1
[M+H-H2O]+	261.033390	153.5
[M+HCOO]-	323.034331	173.3
[M+CH3COO]-	337.049981	171.1
[M+Na-2H]-	299.010796	165.5
[M]+	278.03558142	164.6
[M]-	278.03667858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.