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

6
Patents

216.0762 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.083476 142.6
[M+Na]+ 239.065418 151.6
[M-H]- 215.068924 142.7
[M+NH4]+ 234.110023 161.5
[M+K]+ 255.039358 148.7
[M+H-H2O]+ 199.073460 135.2
[M+HCOO]- 261.074401 160.6
[M+CH3COO]- 275.090051 188.1
[M+Na-2H]- 237.050866 148.8
[M]+ 216.07565142 139.7
[M]- 216.07674858 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