CID 641429

13168-99-5

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

COC/C=C/C(=O)OC

InChI

InChI=1S/C6H10O3/c1-8-5-3-4-6(7)9-2/h3-4H,5H2,1-2H3/b4-3+

InChIKey

JMXSTMJTPSFRNI-ONEGZZNKSA-N

Compound name

methyl (E)-4-methoxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 135
Patents: 130.06299 Da
Monoisotopic Mass: 0.2
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]+	131.070266	125.0
[M+Na]+	153.052208	132.8
[M-H]-	129.055714	125.6
[M+NH4]+	148.096813	147.3
[M+K]+	169.026148	133.3
[M+H-H2O]+	113.060250	120.6
[M+HCOO]-	175.061191	149.1
[M+CH3COO]-	189.076841	170.8
[M+Na-2H]-	151.037656	131.1
[M]+	130.06244142	128.6
[M]-	130.06353858	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe