CID 5369045

2,5-dimethyl-2,4-hexadienedioic acid

Structural Information

Molecular Formula
C8H10O4
SMILES
C/C(=C\C=C(\C(=O)O)/C)/C(=O)O
InChI
InChI=1S/C8H10O4/c1-5(7(9)10)3-4-6(2)8(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/b5-3+,6-4+
InChIKey
HVMNFKUBOVSQCO-GGWOSOGESA-N
Compound name
(2E,4E)-2,5-dimethylhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

170.0579 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.06518 135.7
[M+Na]+ 193.04712 141.7
[M-H]- 169.05062 133.3
[M+NH4]+ 188.09172 154.4
[M+K]+ 209.02106 140.5
[M+H-H2O]+ 153.05516 131.5
[M+HCOO]- 215.05610 153.7
[M+CH3COO]- 229.07175 174.6
[M+Na-2H]- 191.03257 135.8
[M]+ 170.05735 134.2
[M]- 170.05845 134.2
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