CID 14855313

3-(trifluoromethylsulfonyl)benzaldehyde

Structural Information

Molecular Formula
C8H5F3O3S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C(F)(F)F)C=O
InChI
InChI=1S/C8H5F3O3S/c9-8(10,11)15(13,14)7-3-1-2-6(4-7)5-12/h1-5H
InChIKey
DRSWSPYTPMTNTQ-UHFFFAOYSA-N
Compound name
3-(trifluoromethylsulfonyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

237.99115 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.99843 141.7
[M+Na]+ 260.98037 152.0
[M-H]- 236.98387 142.2
[M+NH4]+ 256.02497 159.9
[M+K]+ 276.95431 148.6
[M+H-H2O]+ 220.98841 134.1
[M+HCOO]- 282.98935 156.3
[M+CH3COO]- 297.00500 185.1
[M+Na-2H]- 258.96582 146.4
[M]+ 237.99060 141.4
[M]- 237.99170 141.4
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