CID 118064937

Dtxsid70896351

Structural Information

Molecular Formula
C12H9F7O
SMILES
CC1=CC(=CC(=C1C=O)C)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C12H9F7O/c1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19/h3-5H,1-2H3
InChIKey
BQOVJLHKWNTWAG-UHFFFAOYSA-N
Compound name
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

302.05417 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06145 158.4
[M+Na]+ 325.04339 169.3
[M-H]- 301.04689 154.1
[M+NH4]+ 320.08799 174.0
[M+K]+ 341.01733 165.1
[M+H-H2O]+ 285.05143 147.9
[M+HCOO]- 347.05237 169.9
[M+CH3COO]- 361.06802 204.9
[M+Na-2H]- 323.02884 161.1
[M]+ 302.05362 150.4
[M]- 302.05472 150.4
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