CID 12463813

42070-76-8

Structural Information

Molecular Formula
C9H12O3
SMILES
C1[C@H]2C[C@@H]([C@@H]1CC(=O)O)C(=O)C2
InChI
InChI=1S/C9H12O3/c10-8-3-5-1-6(4-9(11)12)7(8)2-5/h5-7H,1-4H2,(H,11,12)/t5-,6-,7-/m0/s1
InChIKey
MHONEYJIHNNHMS-ACZMJKKPSA-N
Compound name
2-[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 136.9
[M+Na]+ 191.067858 144.3
[M-H]- 167.071364 138.6
[M+NH4]+ 186.112463 161.8
[M+K]+ 207.041798 142.3
[M+H-H2O]+ 151.075900 133.5
[M+HCOO]- 213.076841 156.6
[M+CH3COO]- 227.092491 176.4
[M+Na-2H]- 189.053306 138.6
[M]+ 168.07809142 135.8
[M]- 168.07918858 135.8
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.