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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.99877 136.8
[M+Na]+ 233.98071 146.1
[M-H]- 209.98421 133.2
[M+NH4]+ 229.02531 155.2
[M+K]+ 249.95465 142.4
[M+H-H2O]+ 193.98875 129.4
[M+HCOO]- 255.98969 148.5
[M+CH3COO]- 270.00534 176.6
[M+Na-2H]- 231.96616 137.3
[M]+ 210.99094 133.3
[M]- 210.99204 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.