CID 86628060

3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzaldehyde

Structural Information

Molecular Formula
C11H11F3O
SMILES
CC(C)(C1=CC=CC(=C1)C=O)C(F)(F)F
InChI
InChI=1S/C11H11F3O/c1-10(2,11(12,13)14)9-5-3-4-8(6-9)7-15/h3-7H,1-2H3
InChIKey
ROKZGERAJZMSAY-UHFFFAOYSA-N
Compound name
3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

216.0762 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08348 142.6
[M+Na]+ 239.06542 151.6
[M-H]- 215.06892 142.7
[M+NH4]+ 234.11002 161.5
[M+K]+ 255.03936 148.7
[M+H-H2O]+ 199.07346 135.2
[M+HCOO]- 261.07440 160.6
[M+CH3COO]- 275.09005 188.1
[M+Na-2H]- 237.05087 148.8
[M]+ 216.07565 139.7
[M]- 216.07675 139.7
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