CID 79103

2-ethylhexanoyl chloride

Structural Information

Molecular Formula
C8H15ClO
SMILES
CCCCC(CC)C(=O)Cl
InChI
InChI=1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3
InChIKey
WFSGQBNCVASPMW-UHFFFAOYSA-N
Compound name
2-ethylhexanoyl chloride
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2571
Patents

162.08115 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.088426 135.2
[M+Na]+ 185.070368 142.3
[M-H]- 161.073874 135.3
[M+NH4]+ 180.114973 157.0
[M+K]+ 201.044308 140.1
[M+H-H2O]+ 145.078410 131.7
[M+HCOO]- 207.079351 152.4
[M+CH3COO]- 221.095001 179.9
[M+Na-2H]- 183.055816 138.5
[M]+ 162.08060142 138.6
[M]- 162.08169858 138.6
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