CID 11252114

Rac-(1r,2r,4r)-bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

Structural Information

Molecular Formula
C9H12O2
SMILES
C1C[C@@H]2C=C[C@H]1C[C@H]2C(=O)O
InChI
InChI=1S/C9H12O2/c10-9(11)8-5-6-1-3-7(8)4-2-6/h1,3,6-8H,2,4-5H2,(H,10,11)/t6-,7+,8-/m1/s1
InChIKey
RZQRFJYKWMUYLB-GJMOJQLCSA-N
Compound name
(1R,2R,4R)-bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

152.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 130.7
[M+Na]+ 175.072938 135.4
[M-H]- 151.076444 126.6
[M+NH4]+ 170.117543 155.6
[M+K]+ 191.046878 133.5
[M+H-H2O]+ 135.080980 127.2
[M+HCOO]- 197.081921 142.4
[M+CH3COO]- 211.097571 141.9
[M+Na-2H]- 173.058386 141.7
[M]+ 152.08317142 131.2
[M]- 152.08426858 131.2
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