CID 150771796

1-ethyl 3-methyl 2-(3-chloropropyl)-2-ethylpropanedioate

Structural Information

Molecular Formula
C11H19ClO4
SMILES
CCC(CCCCl)(C(=O)OC)C(=O)OCC
InChI
InChI=1S/C11H19ClO4/c1-4-11(7-6-8-12,9(13)15-3)10(14)16-5-2/h4-8H2,1-3H3
InChIKey
KAACBFAMVZFLDQ-UHFFFAOYSA-N
Compound name
1-O-ethyl 3-O-methyl 2-(3-chloropropyl)-2-ethylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.09718 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10446 155.3
[M+Na]+ 273.08640 162.0
[M-H]- 249.08990 155.4
[M+NH4]+ 268.13100 173.7
[M+K]+ 289.06034 160.3
[M+H-H2O]+ 233.09444 151.5
[M+HCOO]- 295.09538 171.1
[M+CH3COO]- 309.11103 192.7
[M+Na-2H]- 271.07185 158.0
[M]+ 250.09663 163.0
[M]- 250.09773 163.0
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