CID 147952312

Tert-butyl 4-(prop-2-enamido)benzoate

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)NC(=O)C=C

InChI

InChI=1S/C14H17NO3/c1-5-12(16)15-11-8-6-10(7-9-11)13(17)18-14(2,3)4/h5-9H,1H2,2-4H3,(H,15,16)

InChIKey

INVVNZVNAQIJNG-UHFFFAOYSA-N

Compound name

tert-butyl 4-(prop-2-enoylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 247.12085 Da
Monoisotopic Mass: 2.5
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]+	248.128126	156.5
[M+Na]+	270.110068	162.7
[M-H]-	246.113574	160.1
[M+NH4]+	265.154673	173.7
[M+K]+	286.084008	160.9
[M+H-H2O]+	230.118110	150.4
[M+HCOO]-	292.119051	178.2
[M+CH3COO]-	306.134701	195.9
[M+Na-2H]-	268.095516	160.1
[M]+	247.12030142	158.1
[M]-	247.12139858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe