CID 550173

2,2,5-trimethylhex-4-enoic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(=CCC(C)(C)C(=O)O)C
InChI
InChI=1S/C9H16O2/c1-7(2)5-6-9(3,4)8(10)11/h5H,6H2,1-4H3,(H,10,11)
InChIKey
KZXMRHOGIHXVEI-UHFFFAOYSA-N
Compound name
2,2,5-trimethylhex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

156.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 135.8
[M+Na]+ 179.10426 142.1
[M-H]- 155.10776 134.8
[M+NH4]+ 174.14886 156.4
[M+K]+ 195.07820 141.3
[M+H-H2O]+ 139.11230 132.1
[M+HCOO]- 201.11324 154.6
[M+CH3COO]- 215.12889 176.9
[M+Na-2H]- 177.08971 139.2
[M]+ 156.11449 136.0
[M]- 156.11559 136.0
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