CID 21251732

3-fluoro-4-(methylsulfonyl)benzaldehyde

Structural Information

Molecular Formula
C8H7FO3S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C=O)F
InChI
InChI=1S/C8H7FO3S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey
ATFKDQOGYYWXIY-UHFFFAOYSA-N
Compound name
3-fluoro-4-methylsulfonylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

202.01 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01728 141.6
[M+Na]+ 224.99922 153.1
[M+NH4]+ 220.04382 148.6
[M+K]+ 240.97316 146.1
[M-H]- 201.00272 140.8
[M+Na-2H]- 222.98467 146.4
[M]+ 202.00945 143.3
[M]- 202.01055 143.3
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

patents stripe