CID 12603462

Bicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C7H10O2
SMILES
C1CC2(CC1C2)C(=O)O
InChI
InChI=1S/C7H10O2/c8-6(9)7-2-1-5(3-7)4-7/h5H,1-4H2,(H,8,9)
InChIKey
UOABUWSTCXPWNK-UHFFFAOYSA-N
Compound name
bicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

126.06808 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 133.2
[M+Na]+ 149.057298 139.3
[M-H]- 125.060804 133.5
[M+NH4]+ 144.101903 157.0
[M+K]+ 165.031238 140.3
[M+H-H2O]+ 109.065340 127.4
[M+HCOO]- 171.066281 150.2
[M+CH3COO]- 185.081931 173.7
[M+Na-2H]- 147.042746 140.3
[M]+ 126.06753142 144.3
[M]- 126.06862858 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe