CID 541956

31061-65-1

Structural Information

Molecular Formula
C12H18O2
SMILES
C1CC2CC3CC1CC(C2)(C3)C(=O)O
InChI
InChI=1S/C12H18O2/c13-11(14)12-5-8-1-2-9(6-12)4-10(3-8)7-12/h8-10H,1-7H2,(H,13,14)
InChIKey
STNYGMDZVYBFLR-UHFFFAOYSA-N
Compound name
tricyclo[4.3.1.13,8]undecane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

194.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 153.9
[M+Na]+ 217.119898 160.6
[M-H]- 193.123404 153.9
[M+NH4]+ 212.164503 176.5
[M+K]+ 233.093838 154.9
[M+H-H2O]+ 177.127940 155.7
[M+HCOO]- 239.128881 160.9
[M+CH3COO]- 253.144531 162.6
[M+Na-2H]- 215.105346 163.0
[M]+ 194.13013142 151.5
[M]- 194.13122858 151.5
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