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

852
Patents

112.027275 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.034551 124.9
[M+Na]+ 135.016493 133.5
[M-H]- 111.019999 123.9
[M+NH4]+ 130.061098 143.8
[M+K]+ 150.990433 132.9
[M+H-H2O]+ 95.024535 113.9
[M+HCOO]- 157.025476 143.1
[M+CH3COO]- 171.041126 179.6
[M+Na-2H]- 133.001941 127.7
[M]+ 112.02672642 116.0
[M]- 112.02782358 116.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe