CID 10220146

Grasshopper ketone

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC(=O)C=C=C1C(CC(CC1(C)O)O)(C)C

InChI

InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3

InChIKey

QMXLZUOHZGYGDY-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 29
Patents: 224.14125 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.14853	148.9
[M+Na]+	247.13047	156.1
[M-H]-	223.13397	149.9
[M+NH4]+	242.17507	170.4
[M+K]+	263.10441	153.1
[M+H-H2O]+	207.13851	146.3
[M+HCOO]-	269.13945	165.0
[M+CH3COO]-	283.15510	185.3
[M+Na-2H]-	245.11592	150.9
[M]+	224.14070	145.7
[M]-	224.14180	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe