CID 12972

2-octylpropanedioic acid

Structural Information

Molecular Formula
C11H20O4
SMILES
CCCCCCCCC(C(=O)O)C(=O)O
InChI
InChI=1S/C11H20O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3,(H,12,13)(H,14,15)
InChIKey
QJGNSTCICFBACB-UHFFFAOYSA-N
Compound name
2-octylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5276
Patents

216.13615 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 152.8
[M+Na]+ 239.12537 156.9
[M-H]- 215.12887 149.5
[M+NH4]+ 234.16997 169.7
[M+K]+ 255.09931 155.7
[M+H-H2O]+ 199.13341 147.6
[M+HCOO]- 261.13435 170.3
[M+CH3COO]- 275.15000 185.7
[M+Na-2H]- 237.11082 152.4
[M]+ 216.13560 154.6
[M]- 216.13670 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe