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]+ 281.160806 166.8
[M+Na]+ 303.142748 172.9
[M-H]- 279.146254 169.5
[M+NH4]+ 298.187353 180.0
[M+K]+ 319.116688 173.4
[M+H-H2O]+ 263.150790 152.2
[M+HCOO]- 325.151731 184.3
[M+CH3COO]- 339.167381 215.5
[M+Na-2H]- 301.128196 169.1
[M]+ 280.15298142 164.2
[M]- 280.15407858 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

literature stripe

Patent stripe

No patent data available for this compound.