CID 72233257

3-cyclopropoxy-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C11H9F3O3
SMILES
C1CC1OC2=CC(=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H9F3O3/c12-11(13,14)7-3-6(10(15)16)4-9(5-7)17-8-1-2-8/h3-5,8H,1-2H2,(H,15,16)
InChIKey
FERUKOYRUMESOP-UHFFFAOYSA-N
Compound name
3-cyclopropyloxy-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

246.05038 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.057656 141.6
[M+Na]+ 269.039598 151.6
[M-H]- 245.043104 144.5
[M+NH4]+ 264.084203 153.7
[M+K]+ 285.013538 147.8
[M+H-H2O]+ 229.047640 133.1
[M+HCOO]- 291.048581 159.7
[M+CH3COO]- 305.064231 192.5
[M+Na-2H]- 267.025046 145.7
[M]+ 246.04983142 141.4
[M]- 246.05092858 141.4
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