CID 66523490

1800248-21-8

Structural Information

Molecular Formula
C7H4F6OS
SMILES
C1=CC(=C(C=C1S(F)(F)(F)(F)F)F)C=O
InChI
InChI=1S/C7H4F6OS/c8-7-3-6(2-1-5(7)4-14)15(9,10,11,12)13/h1-4H
InChIKey
FQOHJVDBMWSHSA-UHFFFAOYSA-N
Compound name
2-fluoro-4-(pentafluoro-lambda6-sulfanyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

249.98871 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.99599 132.4
[M+Na]+ 272.97793 144.4
[M-H]- 248.98143 129.6
[M+NH4]+ 268.02253 150.6
[M+K]+ 288.95187 139.8
[M+H-H2O]+ 232.98597 123.0
[M+HCOO]- 294.98691 145.3
[M+CH3COO]- 309.00256 190.6
[M+Na-2H]- 270.96338 132.5
[M]+ 249.98816 127.6
[M]- 249.98926 127.6
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