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]+ 221.04201 140.1
[M+Na]+ 243.02395 149.1
[M-H]- 219.02745 140.3
[M+NH4]+ 238.06855 158.6
[M+K]+ 258.99789 147.8
[M+H-H2O]+ 203.03199 132.1
[M+HCOO]- 265.03293 159.8
[M+CH3COO]- 279.04858 185.7
[M+Na-2H]- 241.00940 145.4
[M]+ 220.03418 139.2
[M]- 220.03528 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