CID 574762

Rac-(3ar,6ar)-octahydropentalene-3a-carboxylic acid

Structural Information

Molecular Formula
C9H14O2
SMILES
C1CC2CCCC2(C1)C(=O)O
InChI
InChI=1S/C9H14O2/c10-8(11)9-5-1-3-7(9)4-2-6-9/h7H,1-6H2,(H,10,11)
InChIKey
YKMRFAVKKGGQFF-UHFFFAOYSA-N
Compound name
2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

154.09938 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 136.7
[M+Na]+ 177.08860 142.7
[M-H]- 153.09210 139.3
[M+NH4]+ 172.13320 163.1
[M+K]+ 193.06254 140.9
[M+H-H2O]+ 137.09664 132.9
[M+HCOO]- 199.09758 156.3
[M+CH3COO]- 213.11323 171.3
[M+Na-2H]- 175.07405 139.5
[M]+ 154.09883 132.4
[M]- 154.09993 132.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe