CID 170998189

Methyl 4-formyl-3-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C10H7F3O4
SMILES
COC(=O)C1=CC(=C(C=C1)C=O)OC(F)(F)F
InChI
InChI=1S/C10H7F3O4/c1-16-9(15)6-2-3-7(5-14)8(4-6)17-10(11,12)13/h2-5H,1H3
InChIKey
NMHKUVWOYAJMRC-UHFFFAOYSA-N
Compound name
methyl 4-formyl-3-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.02965 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.036926 145.5
[M+Na]+ 271.018868 155.2
[M-H]- 247.022374 145.9
[M+NH4]+ 266.063473 163.0
[M+K]+ 286.992808 153.7
[M+H-H2O]+ 231.026910 137.4
[M+HCOO]- 293.027851 165.3
[M+CH3COO]- 307.043501 191.1
[M+Na-2H]- 269.004316 149.8
[M]+ 248.02910142 146.1
[M]- 248.03019858 146.1
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

No patent data available for this compound.