CID 6432974

Butyl 2-hydroxymethylethyl maleate

Structural Information

Molecular Formula
C11H18O5
SMILES
CCCCOC(=O)/C=C\C(=O)OCCCO
InChI
InChI=1S/C11H18O5/c1-2-3-8-15-10(13)5-6-11(14)16-9-4-7-12/h5-6,12H,2-4,7-9H2,1H3/b6-5-
InChIKey
GONDRPXUQQSJOK-WAYWQWQTSA-N
Compound name
1-O-butyl 4-O-(3-hydroxypropyl) (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

230.11542 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.122696 153.2
[M+Na]+ 253.104638 158.4
[M-H]- 229.108144 151.4
[M+NH4]+ 248.149243 170.5
[M+K]+ 269.078578 157.6
[M+H-H2O]+ 213.112680 147.7
[M+HCOO]- 275.113621 173.8
[M+CH3COO]- 289.129271 186.6
[M+Na-2H]- 251.090086 154.8
[M]+ 230.11487142 158.2
[M]- 230.11596858 158.2
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