CID 68754976

2-{bicyclo[2.1.1]hexan-2-yl}acetic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
C1C2CC1C(C2)CC(=O)O
InChI
InChI=1S/C8H12O2/c9-8(10)4-7-3-5-1-6(7)2-5/h5-7H,1-4H2,(H,9,10)
InChIKey
RGRYVJAJZJIGGV-UHFFFAOYSA-N
Compound name
2-(2-bicyclo[2.1.1]hexanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

140.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 135.4
[M+Na]+ 163.07294 140.8
[M-H]- 139.07644 135.5
[M+NH4]+ 158.11754 156.9
[M+K]+ 179.04688 142.2
[M+H-H2O]+ 123.08098 129.0
[M+HCOO]- 185.08192 152.1
[M+CH3COO]- 199.09757 178.1
[M+Na-2H]- 161.05839 140.6
[M]+ 140.08317 146.9
[M]- 140.08427 146.9
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