CID 46311152

Methyl 3-fluoro-4-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C9H6F4O2
SMILES
COC(=O)C1=CC(=C(C=C1)C(F)(F)F)F
InChI
InChI=1S/C9H6F4O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
InChIKey
NLARJSCTWHCNMQ-UHFFFAOYSA-N
Compound name
methyl 3-fluoro-4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

222.0304 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03768 139.1
[M+Na]+ 245.01962 149.2
[M-H]- 221.02312 138.3
[M+NH4]+ 240.06422 157.8
[M+K]+ 260.99356 146.9
[M+H-H2O]+ 205.02766 130.6
[M+HCOO]- 267.02860 157.5
[M+CH3COO]- 281.04425 187.8
[M+Na-2H]- 243.00507 143.1
[M]+ 222.02985 135.9
[M]- 222.03095 135.9
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