CID 10977723

143225-18-7

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CC(=C(CC(=O)O)C(=O)OC)C

InChI

InChI=1S/C8H12O4/c1-5(2)6(4-7(9)10)8(11)12-3/h4H2,1-3H3,(H,9,10)

InChIKey

NTEUHFNDKXZOPV-UHFFFAOYSA-N

Compound name

3-methoxycarbonyl-4-methylpent-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 172.07356 Da
Monoisotopic Mass: 1.0
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]+	173.080836	136.3
[M+Na]+	195.062778	142.5
[M-H]-	171.066284	135.3
[M+NH4]+	190.107383	155.8
[M+K]+	211.036718	142.8
[M+H-H2O]+	155.070820	131.9
[M+HCOO]-	217.071761	155.7
[M+CH3COO]-	231.087411	178.0
[M+Na-2H]-	193.048226	137.0
[M]+	172.07301142	137.5
[M]-	172.07410858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe