CID 9575794

Chembl60184

Structural Information

Molecular Formula
C13H20N4O3
SMILES
CCO/N=C(\C#N)/C(=O)NCC1=NOC(C1)C(C)(C)C
InChI
InChI=1S/C13H20N4O3/c1-5-19-17-10(7-14)12(18)15-8-9-6-11(20-16-9)13(2,3)4/h11H,5-6,8H2,1-4H3,(H,15,18)/b17-10+
InChIKey
DECFMDDTAJOQDY-LICLKQGHSA-N
Compound name
(1E)-2-[(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]-N-ethoxy-2-oxoethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.15353 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16081 166.8
[M+Na]+ 303.14275 172.9
[M-H]- 279.14625 169.5
[M+NH4]+ 298.18735 180.0
[M+K]+ 319.11669 173.4
[M+H-H2O]+ 263.15079 152.2
[M+HCOO]- 325.15173 184.3
[M+CH3COO]- 339.16738 215.5
[M+Na-2H]- 301.12820 169.1
[M]+ 280.15298 164.2
[M]- 280.15408 164.2
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.