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
1
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]+ 169.08592 136.9
[M+Na]+ 191.06786 144.3
[M-H]- 167.07136 138.6
[M+NH4]+ 186.11246 161.8
[M+K]+ 207.04180 142.3
[M+H-H2O]+ 151.07590 133.5
[M+HCOO]- 213.07684 156.6
[M+CH3COO]- 227.09249 176.4
[M+Na-2H]- 189.05331 138.6
[M]+ 168.07809 135.8
[M]- 168.07919 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.