CID 589576

17529-69-0

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

CCC(=O)N1C2=CC=CC=C2C(=O)C1=O

InChI

InChI=1S/C11H9NO3/c1-2-9(13)12-8-6-4-3-5-7(8)10(14)11(12)15/h3-6H,2H2,1H3

InChIKey

IHNYAHBLLCMRCD-UHFFFAOYSA-N

Compound name

1-propanoylindole-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 203.05824 Da
Monoisotopic Mass: 0.8
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]+	204.06552	140.5
[M+Na]+	226.04746	150.6
[M-H]-	202.05096	144.4
[M+NH4]+	221.09206	161.5
[M+K]+	242.02140	148.0
[M+H-H2O]+	186.05550	134.8
[M+HCOO]-	248.05644	162.5
[M+CH3COO]-	262.07209	184.9
[M+Na-2H]-	224.03291	144.2
[M]+	203.05769	142.4
[M]-	203.05879	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe