CID 2779207

4-(pentafluoro-lambda6-sulfanyl)benzaldehyde

Structural Information

Molecular Formula
C7H5F5OS
SMILES
C1=CC(=CC=C1C=O)S(F)(F)(F)(F)F
InChI
InChI=1S/C7H5F5OS/c8-14(9,10,11,12)7-3-1-6(5-13)2-4-7/h1-5H
InChIKey
OTOYBKNIUCEPMV-UHFFFAOYSA-N
Compound name
4-(pentafluoro-lambda6-sulfanyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

231.99812 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.00540 130.5
[M+Na]+ 254.98734 141.6
[M-H]- 230.99084 128.8
[M+NH4]+ 250.03194 149.3
[M+K]+ 270.96128 137.5
[M+H-H2O]+ 214.99538 121.8
[M+HCOO]- 276.99632 144.5
[M+CH3COO]- 291.01197 186.5
[M+Na-2H]- 252.97279 131.8
[M]+ 231.99757 126.6
[M]- 231.99867 126.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe