CID 27860

Delmetacin

Structural Information

Molecular Formula
C18H15NO3
SMILES
CC1=C(C2=CC=CC=C2N1C(=O)C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C18H15NO3/c1-12-15(11-17(20)21)14-9-5-6-10-16(14)19(12)18(22)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21)
InChIKey
AZCOEIZFVQEQCU-UHFFFAOYSA-N
Compound name
2-(1-benzoyl-2-methylindol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

925
Patents

293.1052 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11248 167.0
[M+Na]+ 316.09442 176.2
[M-H]- 292.09792 173.0
[M+NH4]+ 311.13902 183.2
[M+K]+ 332.06836 171.4
[M+H-H2O]+ 276.10246 159.4
[M+HCOO]- 338.10340 188.2
[M+CH3COO]- 352.11905 200.5
[M+Na-2H]- 314.07987 169.4
[M]+ 293.10465 169.9
[M]- 293.10575 169.9
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

No patent data available for this compound.