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
4
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]+ 177.104066 138.9
[M+Na]+ 199.086008 146.1
[M-H]- 175.089514 139.2
[M+NH4]+ 194.130613 160.4
[M+K]+ 215.059948 144.1
[M+H-H2O]+ 159.094050 135.9
[M+HCOO]- 221.094991 154.3
[M+CH3COO]- 235.110641 182.5
[M+Na-2H]- 197.071456 142.3
[M]+ 176.09624142 142.1
[M]- 176.09733858 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

literature stripe

Patent stripe

patents stripe