CID 28875485

1-[4-(trifluoromethyl)phenyl]cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C12H11F3O2
SMILES
C1CC(C1)(C2=CC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H11F3O2/c13-12(14,15)9-4-2-8(3-5-9)11(10(16)17)6-1-7-11/h2-5H,1,6-7H2,(H,16,17)
InChIKey
IHSVFVVESPSFCD-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

244.07112 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07840 151.9
[M+Na]+ 267.06034 158.5
[M-H]- 243.06384 153.6
[M+NH4]+ 262.10494 164.0
[M+K]+ 283.03428 158.2
[M+H-H2O]+ 227.06838 139.6
[M+HCOO]- 289.06932 167.2
[M+CH3COO]- 303.08497 191.6
[M+Na-2H]- 265.04579 155.5
[M]+ 244.07057 155.0
[M]- 244.07167 155.0
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