CID 3058721

Deschlorobenzoylacemetacin

Structural Information

Molecular Formula

C₁₄H₁₅NO₅

SMILES

CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)OCC(=O)O

InChI

InChI=1S/C14H15NO5/c1-8-10(6-14(18)20-7-13(16)17)11-5-9(19-2)3-4-12(11)15-8/h3-5,15H,6-7H2,1-2H3,(H,16,17)

InChIKey

DQBOZICMPBWODK-UHFFFAOYSA-N

Compound name

2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 277.09503 Da
Monoisotopic Mass: 1.8
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]+	278.102306	160.3
[M+Na]+	300.084248	169.2
[M-H]-	276.087754	161.6
[M+NH4]+	295.128853	176.8
[M+K]+	316.058188	166.2
[M+H-H2O]+	260.092290	154.0
[M+HCOO]-	322.093231	180.3
[M+CH3COO]-	336.108881	194.5
[M+Na-2H]-	298.069696	162.3
[M]+	277.09448142	165.3
[M]-	277.09557858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe