CID 92654

Isononanoyl chloride

Structural Information

Molecular Formula
C9H17ClO
SMILES
CC(C)CCCCCC(=O)Cl
InChI
InChI=1S/C9H17ClO/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3
InChIKey
GXIQQLXFFZDGHO-UHFFFAOYSA-N
Compound name
7-methyloctanoyl chloride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

186
Patents

176.09679 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.104066 140.0
[M+Na]+ 199.086008 146.7
[M-H]- 175.089514 139.9
[M+NH4]+ 194.130613 161.2
[M+K]+ 215.059948 144.2
[M+H-H2O]+ 159.094050 136.2
[M+HCOO]- 221.094991 156.8
[M+CH3COO]- 235.110641 182.9
[M+Na-2H]- 197.071456 142.7
[M]+ 176.09624142 143.7
[M]- 176.09733858 143.7
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