CID 21251732

3-fluoro-4-methanesulfonylbenzaldehyde

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

157
Patents

202.01 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.017276 135.3
[M+Na]+ 224.999218 146.1
[M-H]- 201.002724 138.8
[M+NH4]+ 220.043823 155.4
[M+K]+ 240.973158 143.1
[M+H-H2O]+ 185.007260 129.4
[M+HCOO]- 247.008201 153.5
[M+CH3COO]- 261.023851 181.0
[M+Na-2H]- 222.984666 139.6
[M]+ 202.00945142 138.4
[M]- 202.01054858 138.4
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