CID 9575796

Chembl64365

Structural Information

Molecular Formula
C14H20N4O3
SMILES
CC(C)(C)C1CC(=NO1)CNC(=O)/C(=N/OCC=C)/C#N
InChI
InChI=1S/C14H20N4O3/c1-5-6-20-18-11(8-15)13(19)16-9-10-7-12(21-17-10)14(2,3)4/h5,12H,1,6-7,9H2,2-4H3,(H,16,19)/b18-11+
InChIKey
LLIOFIGHPBXPTA-WOJGMQOQSA-N
Compound name
(1E)-2-[(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]-2-oxo-N-prop-2-enoxyethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.15353 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16081 170.9
[M+Na]+ 315.14275 176.8
[M-H]- 291.14625 173.4
[M+NH4]+ 310.18735 183.5
[M+K]+ 331.11669 176.6
[M+H-H2O]+ 275.15079 156.1
[M+HCOO]- 337.15173 188.2
[M+CH3COO]- 351.16738 217.4
[M+Na-2H]- 313.12820 172.7
[M]+ 292.15298 167.9
[M]- 292.15408 167.9
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.