CID 131580347

3-(hydroxymethyl)-5-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C9H7F3O2
SMILES
C1=C(C=C(C=C1C=O)C(F)(F)F)CO
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)8-2-6(4-13)1-7(3-8)5-14/h1-4,14H,5H2
InChIKey
SIJCDOCNLXQVLZ-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-5-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

204.03981 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.04709 136.9
[M+Na]+ 227.02903 146.7
[M-H]- 203.03253 135.9
[M+NH4]+ 222.07363 155.7
[M+K]+ 243.00297 143.4
[M+H-H2O]+ 187.03707 129.5
[M+HCOO]- 249.03801 155.8
[M+CH3COO]- 263.05366 182.1
[M+Na-2H]- 225.01448 142.2
[M]+ 204.03926 133.7
[M]- 204.04036 133.7
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