CID 6453040

Einecs 259-264-2

Structural Information

Molecular Formula
C11H18O2
SMILES
CC1([C@H]2CC[C@@H]([C@H]1C2)CC(=O)O)C
InChI
InChI=1S/C11H18O2/c1-11(2)8-4-3-7(5-10(12)13)9(11)6-8/h7-9H,3-6H2,1-2H3,(H,12,13)/t7-,8+,9-/m1/s1
InChIKey
GEVYGCFPYCDBEW-HRDYMLBCSA-N
Compound name
2-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

182.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.137956 153.5
[M+Na]+ 205.119898 158.2
[M-H]- 181.123404 151.4
[M+NH4]+ 200.164503 172.5
[M+K]+ 221.093838 159.0
[M+H-H2O]+ 165.127940 145.8
[M+HCOO]- 227.128881 164.2
[M+CH3COO]- 241.144531 189.1
[M+Na-2H]- 203.105346 160.5
[M]+ 182.13013142 164.0
[M]- 182.13122858 164.0
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