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
1
Annotation Hits

4
References

0
Patents

278.03613 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04341 158.8
[M+Na]+ 301.02535 171.2
[M-H]- 277.02885 160.6
[M+NH4]+ 296.06995 175.8
[M+K]+ 316.99929 166.1
[M+H-H2O]+ 261.03339 153.5
[M+HCOO]- 323.03433 173.3
[M+CH3COO]- 337.04998 171.1
[M+Na-2H]- 299.01080 165.5
[M]+ 278.03558 164.6
[M]- 278.03668 164.6
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

No patent data available for this compound.