CID 65627

Niometacin

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CC1=C(C2=C(N1C(=O)C3=CN=CC=C3)C=CC(=C2)OC)CC(=O)O
InChI
InChI=1S/C18H16N2O4/c1-11-14(9-17(21)22)15-8-13(24-2)5-6-16(15)20(11)18(23)12-4-3-7-19-10-12/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKey
DDQOEXWUZHRSOZ-UHFFFAOYSA-N
Compound name
2-[5-methoxy-2-methyl-1-(pyridine-3-carbonyl)indol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

324.111 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.118276 174.2
[M+Na]+ 347.100218 183.9
[M-H]- 323.103724 179.1
[M+NH4]+ 342.144823 187.9
[M+K]+ 363.074158 179.6
[M+H-H2O]+ 307.108260 165.7
[M+HCOO]- 369.109201 194.1
[M+CH3COO]- 383.124851 206.7
[M+Na-2H]- 345.085666 176.0
[M]+ 324.11045142 179.3
[M]- 324.11154858 179.3
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.