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

3
Annotation Hits: 1
References: 925
Patents: 293.1052 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.112476	167.0
[M+Na]+	316.094418	176.2
[M-H]-	292.097924	173.0
[M+NH4]+	311.139023	183.2
[M+K]+	332.068358	171.4
[M+H-H2O]+	276.102460	159.4
[M+HCOO]-	338.103401	188.2
[M+CH3COO]-	352.119051	200.5
[M+Na-2H]-	314.079866	169.4
[M]+	293.10465142	169.9
[M]-	293.10574858	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe