CID 134690809

1,4,4-trifluorocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C7H9F3O2
SMILES
C1CC(CCC1(C(=O)O)F)(F)F
InChI
InChI=1S/C7H9F3O2/c8-6(5(11)12)1-3-7(9,10)4-2-6/h1-4H2,(H,11,12)
InChIKey
XBVSHLUDRLTMRJ-UHFFFAOYSA-N
Compound name
1,4,4-trifluorocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

182.05547 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.062746 132.9
[M+Na]+ 205.044688 140.6
[M-H]- 181.048194 131.3
[M+NH4]+ 200.089293 155.8
[M+K]+ 221.018628 139.1
[M+H-H2O]+ 165.052730 127.1
[M+HCOO]- 227.053671 148.6
[M+CH3COO]- 241.069321 176.5
[M+Na-2H]- 203.030136 137.3
[M]+ 182.05492142 124.9
[M]- 182.05601858 124.9
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