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
3
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]+ 231.159086 156.3
[M+Na]+ 253.141028 161.1
[M-H]- 229.144534 155.8
[M+NH4]+ 248.185633 174.4
[M+K]+ 269.114968 161.4
[M+H-H2O]+ 213.149070 150.7
[M+HCOO]- 275.150011 176.6
[M+CH3COO]- 289.165661 192.5
[M+Na-2H]- 251.126476 156.6
[M]+ 230.15126142 162.3
[M]- 230.15235858 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