CID 21730942

62665-40-1

Structural Information

Molecular Formula

C₆H₄F₃NO₂S

SMILES

C1=C(NC=C1SC(F)(F)F)C(=O)O

InChI

InChI=1S/C6H4F3NO2S/c7-6(8,9)13-3-1-4(5(11)12)10-2-3/h1-2,10H,(H,11,12)

InChIKey

TWBJHEFZQIUEEK-UHFFFAOYSA-N

Compound name

4-(trifluoromethylsulfanyl)-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.99149 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]+	211.998766	136.8
[M+Na]+	233.980708	146.1
[M-H]-	209.984214	133.2
[M+NH4]+	229.025313	155.2
[M+K]+	249.954648	142.4
[M+H-H2O]+	193.988750	129.4
[M+HCOO]-	255.989691	148.5
[M+CH3COO]-	270.005341	176.6
[M+Na-2H]-	231.966156	137.3
[M]+	210.99094142	133.3
[M]-	210.99203858	133.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.