CID 22627806

Schembl9190095

Structural Information

Molecular Formula
C10H16O5
SMILES
CCCCOC(=O)/C=C/C(=O)OC(C)O
InChI
InChI=1S/C10H16O5/c1-3-4-7-14-9(12)5-6-10(13)15-8(2)11/h5-6,8,11H,3-4,7H2,1-2H3/b6-5+
InChIKey
XGMOPPIEAACFBE-AATRIKPKSA-N
Compound name
1-O-butyl 4-O-(1-hydroxyethyl) (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

216.09978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.107056 148.7
[M+Na]+ 239.088998 154.2
[M-H]- 215.092504 147.2
[M+NH4]+ 234.133603 166.5
[M+K]+ 255.062938 154.1
[M+H-H2O]+ 199.097040 143.5
[M+HCOO]- 261.097981 168.6
[M+CH3COO]- 275.113631 184.5
[M+Na-2H]- 237.074446 149.6
[M]+ 216.09923142 152.7
[M]- 216.10032858 152.7
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

patents stripe