CID 52558

73816-52-1

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₂

SMILES

CC1=C(C2=C(N1)C=CC(=C2)Cl)CCC(=O)O

InChI

InChI=1S/C12H12ClNO2/c1-7-9(3-5-12(15)16)10-6-8(13)2-4-11(10)14-7/h2,4,6,14H,3,5H2,1H3,(H,15,16)

InChIKey

BTGZRYNYFFQYJP-UHFFFAOYSA-N

Compound name

3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 237.05565 Da
Monoisotopic Mass: 2.8
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]+	238.062926	149.8
[M+Na]+	260.044868	160.9
[M-H]-	236.048374	151.2
[M+NH4]+	255.089473	169.2
[M+K]+	276.018808	154.7
[M+H-H2O]+	220.052910	144.9
[M+HCOO]-	282.053851	166.1
[M+CH3COO]-	296.069501	186.3
[M+Na-2H]-	258.030316	153.3
[M]+	237.05510142	153.3
[M]-	237.05619858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe