CID 137944756

3-(3,3,3-trifluoropropyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C9H11F3O2
SMILES
C1C2(CC1(C2)C(=O)O)CCC(F)(F)F
InChI
InChI=1S/C9H11F3O2/c10-9(11,12)2-1-7-3-8(4-7,5-7)6(13)14/h1-5H2,(H,13,14)
InChIKey
JJMYVDTYXVGCLB-UHFFFAOYSA-N
Compound name
3-(3,3,3-trifluoropropyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.07112 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.07840 168.4
[M+Na]+ 231.06034 172.3
[M-H]- 207.06384 167.8
[M+NH4]+ 226.10494 173.0
[M+K]+ 247.03428 176.8
[M+H-H2O]+ 191.06838 154.7
[M+HCOO]- 253.06932 176.3
[M+CH3COO]- 267.08497 210.7
[M+Na-2H]- 229.04579 172.4
[M]+ 208.07057 189.8
[M]- 208.07167 189.8
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.