CID 122667621

3-ethylbicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CCC12CC(C1)(C2)C(=O)O
InChI
InChI=1S/C8H12O2/c1-2-7-3-8(4-7,5-7)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
UCSOISHLWPFVKN-UHFFFAOYSA-N
Compound name
3-ethylbicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

140.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 150.4
[M+Na]+ 163.072938 154.2
[M-H]- 139.076444 152.9
[M+NH4]+ 158.117543 157.2
[M+K]+ 179.046878 159.7
[M+H-H2O]+ 123.080980 138.4
[M+HCOO]- 185.081921 162.2
[M+CH3COO]- 199.097571 202.7
[M+Na-2H]- 161.058386 156.3
[M]+ 140.08317142 174.8
[M]- 140.08426858 174.8
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

patents stripe