CID 5366269

5941-55-9

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CCO/C=C/C(=O)OCC

InChI

InChI=1S/C7H12O3/c1-3-9-6-5-7(8)10-4-2/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey

ITQFPVUDTFABDH-AATRIKPKSA-N

Compound name

ethyl (E)-3-ethoxyprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1147
Patents: 144.07864 Da
Monoisotopic Mass: 1.1
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]+	145.085916	129.8
[M+Na]+	167.067858	137.1
[M-H]-	143.071364	130.1
[M+NH4]+	162.112463	151.5
[M+K]+	183.041798	137.4
[M+H-H2O]+	127.075900	125.1
[M+HCOO]-	189.076841	153.5
[M+CH3COO]-	203.092491	173.8
[M+Na-2H]-	165.053306	135.2
[M]+	144.07809142	133.7
[M]-	144.07918858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe