CID 5826293

Einecs 301-009-5

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

CCCOC(=O)/C(=C/C1=CC=C(C=C1)OC)/C#N

InChI

InChI=1S/C14H15NO3/c1-3-8-18-14(16)12(10-15)9-11-4-6-13(17-2)7-5-11/h4-7,9H,3,8H2,1-2H3/b12-9+

InChIKey

MAZUUFMIUTXWHD-FMIVXFBMSA-N

Compound name

propyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 86
Patents: 245.1052 Da
Monoisotopic Mass: 2.9
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]+	246.112476	157.0
[M+Na]+	268.094418	165.5
[M-H]-	244.097924	159.9
[M+NH4]+	263.139023	172.6
[M+K]+	284.068358	162.6
[M+H-H2O]+	228.102460	144.0
[M+HCOO]-	290.103401	175.6
[M+CH3COO]-	304.119051	204.4
[M+Na-2H]-	266.079866	159.2
[M]+	245.10465142	155.1
[M]-	245.10574858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe