CID 53943099

Methylitaconate

Structural Information

Molecular Formula
C6H8O4
SMILES
C[C@H](C(=C)C(=O)O)C(=O)O
InChI
InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey
IZFHMLDRUVYBGK-SCSAIBSYSA-N
Compound name
(2R)-2-methyl-3-methylidenebutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

2959
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 127.6
[M+Na]+ 167.031468 133.9
[M-H]- 143.034974 125.4
[M+NH4]+ 162.076073 147.3
[M+K]+ 183.005408 133.8
[M+H-H2O]+ 127.039510 123.6
[M+HCOO]- 189.040451 146.0
[M+CH3COO]- 203.056101 170.8
[M+Na-2H]- 165.016916 128.7
[M]+ 144.04170142 126.2
[M]- 144.04279858 126.2
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

No patent data available for this compound.