CID 51342018

4-methanesulfonyl-2-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C9H7F3O3S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3
InChIKey
KKZHDYBLTHETMS-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

252.0068 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01408 145.3
[M+Na]+ 274.99602 156.0
[M-H]- 250.99952 146.0
[M+NH4]+ 270.04062 163.2
[M+K]+ 290.96996 152.4
[M+H-H2O]+ 235.00406 137.7
[M+HCOO]- 297.00500 159.5
[M+CH3COO]- 311.02065 189.3
[M+Na-2H]- 272.98147 149.0
[M]+ 252.00625 145.7
[M]- 252.00735 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe