CID 25063306

27279-62-5

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

CC(COC)OC(=O)C(=C)C#N

InChI

InChI=1S/C8H11NO3/c1-6(4-9)8(10)12-7(2)5-11-3/h7H,1,5H2,2-3H3

InChIKey

KTUXNTXUBTUMIL-UHFFFAOYSA-N

Compound name

1-methoxypropan-2-yl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 438
Patents: 169.0739 Da
Monoisotopic Mass: 0.9
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]+	170.08118	135.1
[M+Na]+	192.06312	143.3
[M-H]-	168.06662	136.0
[M+NH4]+	187.10772	153.5
[M+K]+	208.03706	143.8
[M+H-H2O]+	152.07116	123.8
[M+HCOO]-	214.07210	153.4
[M+CH3COO]-	228.08775	192.8
[M+Na-2H]-	190.04857	137.7
[M]+	169.07335	132.9
[M]-	169.07445	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe