CID 81791

Monomethyl itaconate

Structural Information

Molecular Formula
C6H8O4
SMILES
COC(=O)CC(=C)C(=O)O
InChI
InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)
InChIKey
OIYTYGOUZOARSH-UHFFFAOYSA-N
Compound name
4-methoxy-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13028
Patents

144.04225 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 127.0
[M+Na]+ 167.031468 134.1
[M-H]- 143.034974 126.2
[M+NH4]+ 162.076073 147.6
[M+K]+ 183.005408 134.4
[M+H-H2O]+ 127.039510 122.7
[M+HCOO]- 189.040451 147.9
[M+CH3COO]- 203.056101 171.7
[M+Na-2H]- 165.016916 130.0
[M]+ 144.04170142 128.1
[M]- 144.04279858 128.1
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