CID 3085869

Cyclohexyl methylbutyrate

Structural Information

Molecular Formula
C11H18O4
SMILES
C[C@H](CC(=O)OC1CCCCC1)C(=O)O
InChI
InChI=1S/C11H18O4/c1-8(11(13)14)7-10(12)15-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKey
CHPZZELFRCYLHH-MRVPVSSYSA-N
Compound name
(2R)-4-cyclohexyloxy-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

214.12051 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.12779 149.4
[M+Na]+ 237.10973 152.1
[M-H]- 213.11323 150.2
[M+NH4]+ 232.15433 166.6
[M+K]+ 253.08367 151.8
[M+H-H2O]+ 197.11777 143.5
[M+HCOO]- 259.11871 165.7
[M+CH3COO]- 273.13436 184.2
[M+Na-2H]- 235.09518 149.4
[M]+ 214.11996 146.2
[M]- 214.12106 146.2
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