CID 3715

Indomethacin

Structural Information

Molecular Formula

C₁₉H₁₆ClNO₄

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O

InChI

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

InChIKey

CGIGDMFJXJATDK-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 30482
References: 30327
Patents: 357.07678 Da
Monoisotopic Mass: 4.3
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	180.3
[M+Na]+	380.06600	191.3
[M-H]-	356.06950	186.7
[M+NH4]+	375.11060	195.3
[M+K]+	396.03994	185.6
[M+H-H2O]+	340.07404	173.4
[M+HCOO]-	402.07498	196.7
[M+CH3COO]-	416.09063	211.7
[M+Na-2H]-	378.05145	180.5
[M]+	357.07623	188.0
[M]-	357.07733	188.0

Literature stripe

literature stripe

Patent stripe

patents stripe