CID 4777748

893731-39-0

Structural Information

Molecular Formula

C₁₁H₈FNO₃

SMILES

CN1C2=C(C=C(C=C2)F)C(=C1C(=O)O)C=O

InChI

InChI=1S/C11H8FNO3/c1-13-9-3-2-6(12)4-7(9)8(5-14)10(13)11(15)16/h2-5H,1H3,(H,15,16)

InChIKey

AGTFDJYQJDBABU-UHFFFAOYSA-N

Compound name

5-fluoro-3-formyl-1-methylindole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 221.04883 Da
Monoisotopic Mass: 1.4
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]+	222.05611	145.6
[M+Na]+	244.03805	157.9
[M+NH4]+	239.08265	152.1
[M+K]+	260.01199	154.5
[M-H]-	220.04155	144.4
[M+Na-2H]-	242.02350	149.5
[M]+	221.04828	146.7
[M]-	221.04938	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe