CID 83817122

6-oxo-octahydro-1h-indene-3a-carboxylic acid

Structural Information

Molecular Formula
C10H14O3
SMILES
C1CC2CC(=O)CCC2(C1)C(=O)O
InChI
InChI=1S/C10H14O3/c11-8-3-5-10(9(12)13)4-1-2-7(10)6-8/h7H,1-6H2,(H,12,13)
InChIKey
PSINJGYRAIKJBP-UHFFFAOYSA-N
Compound name
6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

182.0943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.10158 140.0
[M+Na]+ 205.08352 145.9
[M-H]- 181.08702 142.4
[M+NH4]+ 200.12812 163.6
[M+K]+ 221.05746 143.8
[M+H-H2O]+ 165.09156 135.9
[M+HCOO]- 227.09250 157.4
[M+CH3COO]- 241.10815 176.5
[M+Na-2H]- 203.06897 143.2
[M]+ 182.09375 135.1
[M]- 182.09485 135.1
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