CID 166347

Dimethyl 2-heptylpropanedioate

Structural Information

Molecular Formula
C12H22O4
SMILES
CCCCCCCC(C(=O)OC)C(=O)OC
InChI
InChI=1S/C12H22O4/c1-4-5-6-7-8-9-10(11(13)15-2)12(14)16-3/h10H,4-9H2,1-3H3
InChIKey
UPVFLKZRQSPLQQ-UHFFFAOYSA-N
Compound name
dimethyl 2-heptylpropanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1113
Patents

230.15181 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 156.3
[M+Na]+ 253.14103 161.1
[M-H]- 229.14453 155.8
[M+NH4]+ 248.18563 174.4
[M+K]+ 269.11497 161.4
[M+H-H2O]+ 213.14907 150.7
[M+HCOO]- 275.15001 176.6
[M+CH3COO]- 289.16566 192.5
[M+Na-2H]- 251.12648 156.6
[M]+ 230.15126 162.3
[M]- 230.15236 162.3
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