CID 85256

16052-40-7

Structural Information

Molecular Formula
C11H20O2
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)C(=O)O)C(C)C
InChI
InChI=1S/C11H20O2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3,(H,12,13)/t8-,9+,10-/m1/s1
InChIKey
MNVSUVYRIVXDBK-KXUCPTDWSA-N
Compound name
(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2028
Patents

184.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 143.1
[M+Na]+ 207.13555 147.8
[M-H]- 183.13905 144.8
[M+NH4]+ 202.18015 162.5
[M+K]+ 223.10949 146.7
[M+H-H2O]+ 167.14359 138.2
[M+HCOO]- 229.14453 159.8
[M+CH3COO]- 243.16018 183.1
[M+Na-2H]- 205.12100 143.0
[M]+ 184.14578 139.3
[M]- 184.14688 139.3
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