CID 9575791

Chembl294036

Structural Information

Molecular Formula
C9H12N4O3
SMILES
CC1CC(=NO1)CNC(=O)/C(=N/OC)/C#N
InChI
InChI=1S/C9H12N4O3/c1-6-3-7(12-16-6)5-11-9(14)8(4-10)13-15-2/h6H,3,5H2,1-2H3,(H,11,14)/b13-8+
InChIKey
GSEPQTVNLZGWRY-MDWZMJQESA-N
Compound name
(1E)-N-methoxy-2-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]-2-oxoethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

224.09094 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09822 147.7
[M+Na]+ 247.08016 155.0
[M-H]- 223.08366 150.6
[M+NH4]+ 242.12476 162.7
[M+K]+ 263.05410 155.7
[M+H-H2O]+ 207.08820 132.9
[M+HCOO]- 269.08914 167.7
[M+CH3COO]- 283.10479 205.1
[M+Na-2H]- 245.06561 151.2
[M]+ 224.09039 144.4
[M]- 224.09149 144.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.