CID 117952

Monobutyl itaconate

Structural Information

Molecular Formula
C9H14O4
SMILES
CCCCOC(=O)CC(=C)C(=O)O
InChI
InChI=1S/C9H14O4/c1-3-4-5-13-8(10)6-7(2)9(11)12/h2-6H2,1H3,(H,11,12)
InChIKey
VVAAYFMMXYRORI-UHFFFAOYSA-N
Compound name
4-butoxy-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6952
Patents

186.0892 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.09648 141.1
[M+Na]+ 209.07842 146.9
[M-H]- 185.08192 139.8
[M+NH4]+ 204.12302 160.0
[M+K]+ 225.05236 146.5
[M+H-H2O]+ 169.08646 136.3
[M+HCOO]- 231.08740 161.1
[M+CH3COO]- 245.10305 180.7
[M+Na-2H]- 207.06387 142.5
[M]+ 186.08865 143.4
[M]- 186.08975 143.4
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