CID 122455680

Methyl 4-formyl-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C10H7F3O3
SMILES
COC(=O)C1=CC(=C(C=C1)C=O)C(F)(F)F
InChI
InChI=1S/C10H7F3O3/c1-16-9(15)6-2-3-7(5-14)8(4-6)10(11,12)13/h2-5H,1H3
InChIKey
MBIOALSXEKJKOB-UHFFFAOYSA-N
Compound name
methyl 4-formyl-3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

232.03473 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.04201 152.9
[M+Na]+ 255.02395 161.7
[M+NH4]+ 250.06855 157.3
[M+K]+ 270.99789 157.3
[M-H]- 231.02745 148.7
[M+Na-2H]- 253.00940 155.8
[M]+ 232.03418 152.6
[M]- 232.03528 152.6
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