CID 6365336

3207-09-8

Structural Information

Molecular Formula
C10H16O5
SMILES
CCCCOC(=O)/C=C/C(=O)OCCO
InChI
InChI=1S/C10H16O5/c1-2-3-7-14-9(12)4-5-10(13)15-8-6-11/h4-5,11H,2-3,6-8H2,1H3/b5-4+
InChIKey
PUDIPIBJWKQFNR-SNAWJCMRSA-N
Compound name
1-O-butyl 4-O-(2-hydroxyethyl) (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

275
Patents

216.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.107056 148.6
[M+Na]+ 239.088998 154.3
[M-H]- 215.092504 147.0
[M+NH4]+ 234.133603 166.4
[M+K]+ 255.062938 153.6
[M+H-H2O]+ 199.097040 143.2
[M+HCOO]- 261.097981 169.5
[M+CH3COO]- 275.113631 183.6
[M+Na-2H]- 237.074446 150.7
[M]+ 216.09923142 153.2
[M]- 216.10032858 153.2
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