CID 145712460

Ethyl 7-chloro-2,2-dimethylheptanoate

Structural Information

Molecular Formula
C11H21ClO2
SMILES
CCOC(=O)C(C)(C)CCCCCCl
InChI
InChI=1S/C11H21ClO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3
InChIKey
SNKVTFNYCZVRJL-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-2,2-dimethylheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

220.123 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.130276 152.0
[M+Na]+ 243.112218 158.7
[M-H]- 219.115724 151.9
[M+NH4]+ 238.156823 171.8
[M+K]+ 259.086158 156.1
[M+H-H2O]+ 203.120260 148.3
[M+HCOO]- 265.121201 168.0
[M+CH3COO]- 279.136851 189.6
[M+Na-2H]- 241.097666 155.6
[M]+ 220.12245142 158.1
[M]- 220.12354858 158.1
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

patents stripe