CID 106923

67860-11-1

Structural Information

Molecular Formula
C13H22O2
SMILES
CCC(=O)OC1C(C2CCC1(C2)C)(C)C
InChI
InChI=1S/C13H22O2/c1-5-10(14)15-11-12(2,3)9-6-7-13(11,4)8-9/h9,11H,5-8H2,1-4H3
InChIKey
UUBGRKCIBHMJQC-UHFFFAOYSA-N
Compound name
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 150.9
[M+Na]+ 233.151208 159.0
[M-H]- 209.154714 154.0
[M+NH4]+ 228.195813 179.3
[M+K]+ 249.125148 156.9
[M+H-H2O]+ 193.159250 148.3
[M+HCOO]- 255.160191 170.4
[M+CH3COO]- 269.175841 188.4
[M+Na-2H]- 231.136656 153.4
[M]+ 210.16144142 152.9
[M]- 210.16253858 152.9
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.