CID 33176

Clometacin

Structural Information

Molecular Formula

C₁₉H₁₆ClNO₄

SMILES

CC1=C(C2=C(N1CC(=O)O)C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H16ClNO4/c1-11-18(19(24)12-3-5-13(20)6-4-12)15-8-7-14(25-2)9-16(15)21(11)10-17(22)23/h3-9H,10H2,1-2H3,(H,22,23)

InChIKey

DGMZLCLHHVYDIS-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 64
References: 2906
Patents: 357.07678 Da
Monoisotopic Mass: 4.0
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]+	358.08406	180.0
[M+Na]+	380.06600	191.0
[M-H]-	356.06950	186.4
[M+NH4]+	375.11060	194.9
[M+K]+	396.03994	185.2
[M+H-H2O]+	340.07404	173.1
[M+HCOO]-	402.07498	196.4
[M+CH3COO]-	416.09063	212.4
[M+Na-2H]-	378.05145	180.2
[M]+	357.07623	187.9
[M]-	357.07733	187.9

Literature stripe

literature stripe

Patent stripe

patents stripe