CID 73530

5470-37-1

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
InChI
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
InChIKey
ZUPHXNBLQCSEIA-UHFFFAOYSA-N
Compound name
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

57
References

177
Patents

230.10553 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 150.9
[M+Na]+ 253.09475 159.6
[M-H]- 229.09825 150.1
[M+NH4]+ 248.13935 168.3
[M+K]+ 269.06869 153.7
[M+H-H2O]+ 213.10279 144.6
[M+HCOO]- 275.10373 165.5
[M+CH3COO]- 289.11938 161.7
[M+Na-2H]- 251.08020 154.8
[M]+ 230.10498 147.4
[M]- 230.10608 147.4
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