CID 124202122

3,4-methylenesebacic acid

Structural Information

Molecular Formula
C12H18O4
SMILES
C=C(CCCCCC(=O)O)C(=C)CC(=O)O
InChI
InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)
InChIKey
YVOCTABTPCVYNG-UHFFFAOYSA-N
Compound name
3,4-dimethylidenedecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

226.12051 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 153.9
[M+Na]+ 249.10973 158.0
[M-H]- 225.11323 150.6
[M+NH4]+ 244.15433 170.2
[M+K]+ 265.08367 155.8
[M+H-H2O]+ 209.11777 148.9
[M+HCOO]- 271.11871 170.5
[M+CH3COO]- 285.13436 188.0
[M+Na-2H]- 247.09518 151.9
[M]+ 226.11996 154.0
[M]- 226.12106 154.0
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