CID 76717822

Octahydropentalene-2-carboxylic acid

Structural Information

Molecular Formula
C9H14O2
SMILES
C1CC2CC(CC2C1)C(=O)O
InChI
InChI=1S/C9H14O2/c10-9(11)8-4-6-2-1-3-7(6)5-8/h6-8H,1-5H2,(H,10,11)
InChIKey
BNFRVTFSKSRGHM-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

154.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.106656 135.9
[M+Na]+ 177.088598 141.9
[M-H]- 153.092104 138.6
[M+NH4]+ 172.133203 160.6
[M+K]+ 193.062538 140.1
[M+H-H2O]+ 137.096640 131.7
[M+HCOO]- 199.097581 155.5
[M+CH3COO]- 213.113231 172.8
[M+Na-2H]- 175.074046 137.0
[M]+ 154.09883142 131.7
[M]- 154.09992858 131.7
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