CID 59951352

3,3,3-trifluoro-2,2-dimethylpropanal

Structural Information

Molecular Formula
C5H7F3O
SMILES
CC(C)(C=O)C(F)(F)F
InChI
InChI=1S/C5H7F3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3
InChIKey
WJJZHSXJQPNZOY-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2,2-dimethylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

140.0449 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.052176 122.4
[M+Na]+ 163.034118 131.5
[M-H]- 139.037624 119.5
[M+NH4]+ 158.078723 144.3
[M+K]+ 179.008058 131.0
[M+H-H2O]+ 123.042160 116.8
[M+HCOO]- 185.043101 140.7
[M+CH3COO]- 199.058751 173.7
[M+Na-2H]- 161.019566 129.8
[M]+ 140.04435142 119.2
[M]- 140.04544858 119.2
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