CID 88098697

4-(1,1,2-trifluoroethyl)benzaldehyde

Structural Information

Molecular Formula
C9H7F3O
SMILES
C1=CC(=CC=C1C=O)C(CF)(F)F
InChI
InChI=1S/C9H7F3O/c10-6-9(11,12)8-3-1-7(5-13)2-4-8/h1-5H,6H2
InChIKey
BQSXLMXTNXTKPV-UHFFFAOYSA-N
Compound name
4-(1,1,2-trifluoroethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

188.0449 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05218 133.4
[M+Na]+ 211.03412 142.7
[M-H]- 187.03762 133.5
[M+NH4]+ 206.07872 153.3
[M+K]+ 227.00806 139.8
[M+H-H2O]+ 171.04216 125.7
[M+HCOO]- 233.04310 153.7
[M+CH3COO]- 247.05875 182.3
[M+Na-2H]- 209.01957 139.9
[M]+ 188.04435 130.4
[M]- 188.04545 130.4
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