CID 519012

Methyl 3-(trifluoromethoxy)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

220.03473 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe