CID 130752950

42916-91-6

Structural Information

Molecular Formula
C10H14O2
SMILES
C1C[C@@H]2C=C[C@H]1C[C@H]2CC(=O)O
InChI
InChI=1S/C10H14O2/c11-10(12)6-9-5-7-1-3-8(9)4-2-7/h1,3,7-9H,2,4-6H2,(H,11,12)/t7-,8+,9+/m1/s1
InChIKey
KJSAHDDMVNTSIY-VGMNWLOBSA-N
Compound name
2-[(1S,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.09938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.10666 135.5
[M+Na]+ 189.08860 139.7
[M-H]- 165.09210 131.2
[M+NH4]+ 184.13320 159.8
[M+K]+ 205.06254 137.6
[M+H-H2O]+ 149.09664 131.8
[M+HCOO]- 211.09758 146.9
[M+CH3COO]- 225.11323 146.3
[M+Na-2H]- 187.07405 145.9
[M]+ 166.09883 136.3
[M]- 166.09993 136.3
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

No patent data available for this compound.