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]+ 325.11828 174.2
[M+Na]+ 347.10022 183.9
[M-H]- 323.10372 179.1
[M+NH4]+ 342.14482 187.9
[M+K]+ 363.07416 179.6
[M+H-H2O]+ 307.10826 165.7
[M+HCOO]- 369.10920 194.1
[M+CH3COO]- 383.12485 206.7
[M+Na-2H]- 345.08567 176.0
[M]+ 324.11045 179.3
[M]- 324.11155 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.