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

3
Patents

152.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 130.7
[M+Na]+ 175.07294 135.4
[M-H]- 151.07644 126.6
[M+NH4]+ 170.11754 155.6
[M+K]+ 191.04688 133.5
[M+H-H2O]+ 135.08098 127.2
[M+HCOO]- 197.08192 142.4
[M+CH3COO]- 211.09757 141.9
[M+Na-2H]- 173.05839 141.7
[M]+ 152.08317 131.2
[M]- 152.08427 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