CID 112344

3-pyridinecarboxylic acid, 2-[(1-ethyl-2-methyl-1h-indol-3-yl)carbonyl]-

Structural Information

Molecular Formula
C18H16N2O3
SMILES
CCN1C(=C(C2=CC=CC=C21)C(=O)C3=C(C=CC=N3)C(=O)O)C
InChI
InChI=1S/C18H16N2O3/c1-3-20-11(2)15(12-7-4-5-9-14(12)20)17(21)16-13(18(22)23)8-6-10-19-16/h4-10H,3H2,1-2H3,(H,22,23)
InChIKey
HGLISOFZJUBYPD-UHFFFAOYSA-N
Compound name
2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

308.1161 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12338 171.1
[M+Na]+ 331.10532 181.0
[M-H]- 307.10882 176.0
[M+NH4]+ 326.14992 185.5
[M+K]+ 347.07926 176.0
[M+H-H2O]+ 291.11336 162.8
[M+HCOO]- 353.11430 190.8
[M+CH3COO]- 367.12995 205.1
[M+Na-2H]- 329.09077 172.8
[M]+ 308.11555 174.9
[M]- 308.11665 174.9
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

patents stripe