CID 73556680

2-butenedioic acid (2z)-, oxybis(methyl-2,1-ethanediyl) ester

Structural Information

Molecular Formula
C14H18O9
SMILES
CC(COCC(C)OC(=O)C=CC(=O)O)OC(=O)C=CC(=O)O
InChI
InChI=1S/C14H18O9/c1-9(22-13(19)5-3-11(15)16)7-21-8-10(2)23-14(20)6-4-12(17)18/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
XSJSRSGQYKKGDQ-UHFFFAOYSA-N
Compound name
4-[1-[2-(3-carboxyprop-2-enoyloxy)propoxy]propan-2-yloxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0951 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10238 170.3
[M+Na]+ 353.08432 173.3
[M-H]- 329.08782 182.4
[M+NH4]+ 348.12892 188.1
[M+K]+ 369.05826 173.8
[M+H-H2O]+ 313.09236 164.3
[M+HCOO]- 375.09330 184.0
[M+CH3COO]- 389.10895 202.4
[M+Na-2H]- 351.06977 165.9
[M]+ 330.09455 178.5
[M]- 330.09565 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.