CID 13664865

5-methylhexanoyl chloride

Structural Information

Molecular Formula
C7H13ClO
SMILES
CC(C)CCCC(=O)Cl
InChI
InChI=1S/C7H13ClO/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3
InChIKey
HLDHFOCXVJJMBT-UHFFFAOYSA-N
Compound name
5-methylhexanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

148.06549 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.072766 130.5
[M+Na]+ 171.054708 138.0
[M-H]- 147.058214 130.7
[M+NH4]+ 166.099313 152.8
[M+K]+ 187.028648 136.1
[M+H-H2O]+ 131.062750 127.2
[M+HCOO]- 193.063691 148.0
[M+CH3COO]- 207.079341 176.9
[M+Na-2H]- 169.040156 134.3
[M]+ 148.06494142 133.4
[M]- 148.06603858 133.4
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