CID 2808627

478077-98-4

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

CC1=CC=C(N1C2=C(C=CS2)C(=O)O)C

InChI

InChI=1S/C11H11NO2S/c1-7-3-4-8(2)12(7)10-9(11(13)14)5-6-15-10/h3-6H,1-2H3,(H,13,14)

InChIKey

CZQNWEPGEWPUHA-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 18
Patents: 221.05106 Da
Monoisotopic Mass: 2.7
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]+	222.058336	147.1
[M+Na]+	244.040278	158.8
[M-H]-	220.043784	153.5
[M+NH4]+	239.084883	168.5
[M+K]+	260.014218	155.3
[M+H-H2O]+	204.048320	141.9
[M+HCOO]-	266.049261	167.4
[M+CH3COO]-	280.064911	184.3
[M+Na-2H]-	242.025726	145.9
[M]+	221.05051142	152.2
[M]-	221.05160858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe