CID 156317288

Refchem:534252

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₄S

SMILES

CS(=O)(=O)CCCN1C2=C(C=C(C=C2)Cl)C=C1C(=O)O

InChI

InChI=1S/C13H14ClNO4S/c1-20(18,19)6-2-5-15-11-4-3-10(14)7-9(11)8-12(15)13(16)17/h3-4,7-8H,2,5-6H2,1H3,(H,16,17)

InChIKey

UMPPWOWKLZZAPK-UHFFFAOYSA-N

Compound name

5-chloro-1-(3-methylsulfonylpropyl)indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 315.0332 Da
Monoisotopic Mass: 2.2
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]+	316.040476	167.6
[M+Na]+	338.022418	179.1
[M-H]-	314.025924	170.9
[M+NH4]+	333.067023	185.1
[M+K]+	353.996358	173.6
[M+H-H2O]+	298.030460	163.2
[M+HCOO]-	360.031401	179.2
[M+CH3COO]-	374.047051	198.5
[M+Na-2H]-	336.007866	169.6
[M]+	315.03265142	176.6
[M]-	315.03374858	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe