CID 161929

3,5,5-trimethylhexanoyl chloride

Structural Information

Molecular Formula
C9H17ClO
SMILES
CC(CC(=O)Cl)CC(C)(C)C
InChI
InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3
InChIKey
GEKPNPPFAYJZRD-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhexanoyl chloride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

692
Patents

176.09679 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.10407 138.9
[M+Na]+ 199.08601 146.1
[M-H]- 175.08951 139.2
[M+NH4]+ 194.13061 160.4
[M+K]+ 215.05995 144.1
[M+H-H2O]+ 159.09405 135.9
[M+HCOO]- 221.09499 154.3
[M+CH3COO]- 235.11064 182.5
[M+Na-2H]- 197.07146 142.3
[M]+ 176.09624 142.1
[M]- 176.09734 142.1
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

No patent data available for this compound.