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

4
Patents

140.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 135.4
[M+Na]+ 163.072938 140.8
[M-H]- 139.076444 135.5
[M+NH4]+ 158.117543 156.9
[M+K]+ 179.046878 142.2
[M+H-H2O]+ 123.080980 129.0
[M+HCOO]- 185.081921 152.1
[M+CH3COO]- 199.097571 178.1
[M+Na-2H]- 161.058386 140.6
[M]+ 140.08317142 146.9
[M]- 140.08426858 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