CID 12346696

3-methylsuberic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(CCCCC(=O)O)CC(=O)O
InChI
InChI=1S/C9H16O4/c1-7(6-9(12)13)4-2-3-5-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKey
QIOYMVALOOEDDF-UHFFFAOYSA-N
Compound name
3-methyloctanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

188.10486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 143.5
[M+Na]+ 211.09408 148.5
[M-H]- 187.09758 140.6
[M+NH4]+ 206.13868 161.6
[M+K]+ 227.06802 147.7
[M+H-H2O]+ 171.10212 138.7
[M+HCOO]- 233.10306 161.7
[M+CH3COO]- 247.11871 179.7
[M+Na-2H]- 209.07953 144.2
[M]+ 188.10431 144.6
[M]- 188.10541 144.6
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