CID 22833334

2,5,5-trimethylheptanoyl chloride

Structural Information

Molecular Formula
C10H19ClO
SMILES
CCC(C)(C)CCC(C)C(=O)Cl
InChI
InChI=1S/C10H19ClO/c1-5-10(3,4)7-6-8(2)9(11)12/h8H,5-7H2,1-4H3
InChIKey
UQPRTNCCEAZJDE-UHFFFAOYSA-N
Compound name
2,5,5-trimethylheptanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.11244 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.119716 143.5
[M+Na]+ 213.101658 150.3
[M-H]- 189.105164 143.6
[M+NH4]+ 208.146263 164.3
[M+K]+ 229.075598 147.9
[M+H-H2O]+ 173.109700 140.2
[M+HCOO]- 235.110641 158.5
[M+CH3COO]- 249.126291 186.2
[M+Na-2H]- 211.087106 146.4
[M]+ 190.11189142 147.2
[M]- 190.11298858 147.2
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.