CID 5509

Tolmetin

Structural Information

Molecular Formula

C₁₅H₁₅NO₃

SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O

InChI

InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

InChIKey

UPSPUYADGBWSHF-UHFFFAOYSA-N

Compound name

2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1404
References: 80920
Patents: 257.1052 Da
Monoisotopic Mass: 2.8
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]+	258.11248	157.5
[M+Na]+	280.09442	165.7
[M-H]-	256.09792	162.3
[M+NH4]+	275.13902	174.2
[M+K]+	296.06836	162.3
[M+H-H2O]+	240.10246	150.5
[M+HCOO]-	302.10340	178.6
[M+CH3COO]-	316.11905	194.7
[M+Na-2H]-	278.07987	157.7
[M]+	257.10465	159.2
[M]-	257.10575	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe