CID 5380372

Antibiotic u-20,904

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

C(=C\C(=O)O)\C(=N)N

InChI

InChI=1S/C4H6N2O2/c5-3(6)1-2-4(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1-

InChIKey

PUYYOFIOXZDTMK-UPHRSURJSA-N

Compound name

(Z)-4-amino-4-iminobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 114.04293 Da
Monoisotopic Mass: -1.0
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]+	115.05021	121.8
[M+Na]+	137.03215	128.1
[M-H]-	113.03565	120.5
[M+NH4]+	132.07675	142.5
[M+K]+	153.00609	127.0
[M+H-H2O]+	97.040190	116.9
[M+HCOO]-	159.04113	145.1
[M+CH3COO]-	173.05678	169.9
[M+Na-2H]-	135.01760	126.0
[M]+	114.04238	117.0
[M]-	114.04348	117.0

Literature stripe

literature stripe

Patent stripe

patents stripe