CID 10971

Cellocidin

Structural Information

Molecular Formula

C₄H₄N₂O₂

SMILES

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

InChI

InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)

InChIKey

JBTGHKUTYAMZEZ-UHFFFAOYSA-N

Compound name

but-2-ynediamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 857
Patents: 112.027275 Da
Monoisotopic Mass: -1.2
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]+	113.03455	124.9
[M+Na]+	135.01649	133.5
[M-H]-	111.02000	123.9
[M+NH4]+	130.06110	143.8
[M+K]+	150.99043	132.9
[M+H-H2O]+	95.024535	113.9
[M+HCOO]-	157.02548	143.1
[M+CH3COO]-	171.04113	179.6
[M+Na-2H]-	133.00194	127.7
[M]+	112.02673	116.0
[M]-	112.02782	116.0

Literature stripe

literature stripe

Patent stripe

patents stripe