CID 84684554

1784870-45-6

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1=C(NC2=C1C=C(C=C2OC)C(=O)O)C

InChI

InChI=1S/C12H13NO3/c1-6-7(2)13-11-9(6)4-8(12(14)15)5-10(11)16-3/h4-5,13H,1-3H3,(H,14,15)

InChIKey

RLQNQCWSEXNBSK-UHFFFAOYSA-N

Compound name

7-methoxy-2,3-dimethyl-1H-indole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 2.3
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]+	220.096816	145.9
[M+Na]+	242.078758	157.1
[M-H]-	218.082264	148.0
[M+NH4]+	237.123363	165.5
[M+K]+	258.052698	153.3
[M+H-H2O]+	202.086800	140.6
[M+HCOO]-	264.087741	167.1
[M+CH3COO]-	278.103391	185.9
[M+Na-2H]-	240.064206	149.4
[M]+	219.08899142	149.3
[M]-	219.09008858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.