CID 39619

Brn 1021214

Structural Information

Molecular Formula

C₁₄H₁₃NO₅

SMILES

CC1OC2=C(O1)C=C3C(=C2)C(=CN3C(=O)C)CC(=O)O

InChI

InChI=1S/C14H13NO5/c1-7(16)15-6-9(3-14(17)18)10-4-12-13(5-11(10)15)20-8(2)19-12/h4-6,8H,3H2,1-2H3,(H,17,18)

InChIKey

JSYRJBIDYCPYHZ-UHFFFAOYSA-N

Compound name

2-(5-acetyl-2-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.07938 Da
Monoisotopic Mass: 1.6
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]+	276.086656	159.4
[M+Na]+	298.068598	170.0
[M-H]-	274.072104	165.0
[M+NH4]+	293.113203	177.1
[M+K]+	314.042538	169.4
[M+H-H2O]+	258.076640	155.1
[M+HCOO]-	320.077581	178.1
[M+CH3COO]-	334.093231	197.0
[M+Na-2H]-	296.054046	161.9
[M]+	275.07883142	166.2
[M]-	275.07992858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.