CID 2775550

Methyl 2-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H7F3O3
SMILES
COC(=O)C1=CC=CC=C1OC(F)(F)F
InChI
InChI=1S/C9H7F3O3/c1-14-8(13)6-4-2-3-5-7(6)15-9(10,11)12/h2-5H,1H3
InChIKey
VDJYJSUDISVNRS-UHFFFAOYSA-N
Compound name
methyl 2-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

220.03473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.042006 140.1
[M+Na]+ 243.023948 149.1
[M-H]- 219.027454 140.3
[M+NH4]+ 238.068553 158.6
[M+K]+ 258.997888 147.8
[M+H-H2O]+ 203.031990 132.1
[M+HCOO]- 265.032931 159.8
[M+CH3COO]- 279.048581 185.7
[M+Na-2H]- 241.009396 145.4
[M]+ 220.03418142 139.2
[M]- 220.03527858 139.2
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