CID 155821950

6-methoxy-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C10H13F3O3
SMILES
COC1(CC2(C1)CC(C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H13F3O3/c1-16-9(10(11,12)13)4-8(5-9)2-6(3-8)7(14)15/h6H,2-5H2,1H3,(H,14,15)
InChIKey
KSYZQCHJMMEVDU-UHFFFAOYSA-N
Compound name
2-methoxy-2-(trifluoromethyl)spiro[3.3]heptane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.08168 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08896 149.3
[M+Na]+ 261.07090 154.2
[M-H]- 237.07440 150.3
[M+NH4]+ 256.11550 157.0
[M+K]+ 277.04484 157.8
[M+H-H2O]+ 221.07894 136.3
[M+HCOO]- 283.07988 161.2
[M+CH3COO]- 297.09553 199.0
[M+Na-2H]- 259.05635 152.6
[M]+ 238.08113 161.5
[M]- 238.08223 161.5
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

No patent data available for this compound.