CID 230406

2-ethylbut-2-enedioic acid

Structural Information

Molecular Formula
C6H8O4
SMILES
CCC(=CC(=O)O)C(=O)O
InChI
InChI=1S/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
SASYHUDIOGGZCN-UHFFFAOYSA-N
Compound name
2-ethylbut-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

3101
Patents

144.04225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 128.1
[M+Na]+ 167.031468 134.7
[M-H]- 143.034974 125.8
[M+NH4]+ 162.076073 147.9
[M+K]+ 183.005408 134.1
[M+H-H2O]+ 127.039510 124.0
[M+HCOO]- 189.040451 147.5
[M+CH3COO]- 203.056101 169.1
[M+Na-2H]- 165.016916 130.4
[M]+ 144.04170142 127.2
[M]- 144.04279858 127.2
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