CID 98375

6543-83-5

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1(C2=C(CCN1)C3=CC=CC=C3N2)C(=O)O
InChI
InChI=1S/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)
InChIKey
CNUNWGNKMNLSTM-UHFFFAOYSA-N
Compound name
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
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 151.5
[M+Na]+ 253.09475 160.5
[M-H]- 229.09825 150.7
[M+NH4]+ 248.13935 170.7
[M+K]+ 269.06869 154.6
[M+H-H2O]+ 213.10279 145.2
[M+HCOO]- 275.10373 166.2
[M+CH3COO]- 289.11938 162.4
[M+Na-2H]- 251.08020 157.2
[M]+ 230.10498 148.0
[M]- 230.10608 148.0
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