CID 6432975

2-hydroxymethylethyl 1-methylpropyl maleate

Structural Information

Molecular Formula

C₁₁H₁₈O₅

SMILES

CCC(C)OC(=O)/C=C\C(=O)OCCCO

InChI

InChI=1S/C11H18O5/c1-3-9(2)16-11(14)6-5-10(13)15-8-4-7-12/h5-6,9,12H,3-4,7-8H2,1-2H3/b6-5-

InChIKey

OFICLNLYVZRNFC-WAYWQWQTSA-N

Compound name

4-O-butan-2-yl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 230.11542 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.122696	153.4
[M+Na]+	253.104638	158.4
[M-H]-	229.108144	151.7
[M+NH4]+	248.149243	170.6
[M+K]+	269.078578	158.1
[M+H-H2O]+	213.112680	148.0
[M+HCOO]-	275.113621	173.0
[M+CH3COO]-	289.129271	187.5
[M+Na-2H]-	251.090086	153.8
[M]+	230.11487142	157.7
[M]-	230.11596858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe