CID 2779205

3-(pentafluoro-lambda6-sulfanyl)benzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
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

No literature data available for this compound.

Patent stripe

patents stripe