CID 491093

Schembl14032744

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CN1CC2=C(C[C@H]1C(=O)O)C3=C(N2)C=CC(=C3)O
InChI
InChI=1S/C13H14N2O3/c1-15-6-11-9(5-12(15)13(17)18)8-4-7(16)2-3-10(8)14-11/h2-4,12,14,16H,5-6H2,1H3,(H,17,18)/t12-/m0/s1
InChIKey
MRCITOHHGABZHS-LBPRGKRZSA-N
Compound name
(3S)-6-hydroxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

246.10045 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 154.0
[M+Na]+ 269.08967 163.4
[M-H]- 245.09317 153.6
[M+NH4]+ 264.13427 171.0
[M+K]+ 285.06361 158.2
[M+H-H2O]+ 229.09771 147.8
[M+HCOO]- 291.09865 168.8
[M+CH3COO]- 305.11430 165.0
[M+Na-2H]- 267.07512 157.3
[M]+ 246.09990 152.4
[M]- 246.10100 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.