CID 5970690

Fumaramidmycin

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

C1=CC=C(C=C1)CC(=O)NC(=O)/C=C/C(=O)N

InChI

InChI=1S/C12H12N2O3/c13-10(15)6-7-11(16)14-12(17)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)(H,14,16,17)/b7-6+

InChIKey

RPPKWABVORYKHA-VOTSOKGWSA-N

Compound name

(E)-N'-(2-phenylacetyl)but-2-enediamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 232.0848 Da
Monoisotopic Mass: 0.0
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]+	233.09208	153.1
[M+Na]+	255.07402	161.3
[M+NH4]+	250.11862	158.4
[M+K]+	271.04796	157.2
[M-H]-	231.07752	153.4
[M+Na-2H]-	253.05947	156.9
[M]+	232.08425	153.7
[M]-	232.08535	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe