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]+ 141.09100 150.4
[M+Na]+ 163.07294 154.2
[M-H]- 139.07644 152.9
[M+NH4]+ 158.11754 157.2
[M+K]+ 179.04688 159.7
[M+H-H2O]+ 123.08098 138.4
[M+HCOO]- 185.08192 162.2
[M+CH3COO]- 199.09757 202.7
[M+Na-2H]- 161.05839 156.3
[M]+ 140.08317 174.8
[M]- 140.08427 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