CID 110647

2-methyl-5-methyleneadipic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(CCC(=C)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c1-5(7(9)10)3-4-6(2)8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12)
InChIKey
BMQHCCUIUKBSNF-UHFFFAOYSA-N
Compound name
2-methyl-5-methylidenehexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

254
Patents

172.07356 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 137.0
[M+Na]+ 195.062778 142.5
[M-H]- 171.066284 134.4
[M+NH4]+ 190.107383 155.6
[M+K]+ 211.036718 141.9
[M+H-H2O]+ 155.070820 132.6
[M+HCOO]- 217.071761 154.7
[M+CH3COO]- 231.087411 176.8
[M+Na-2H]- 193.048226 137.1
[M]+ 172.07301142 136.3
[M]- 172.07410858 136.3
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