CID 9575804

Chembl63269

Structural Information

Molecular Formula
C12H18N4O3
SMILES
CC(C)(C)C1=NOC(C1)CNC(=O)/C(=N/OC)/C#N
InChI
InChI=1S/C12H18N4O3/c1-12(2,3)10-5-8(19-16-10)7-14-11(17)9(6-13)15-18-4/h8H,5,7H2,1-4H3,(H,14,17)/b15-9+
InChIKey
GDBQLKAHFIFSEI-OQLLNIDSSA-N
Compound name
(1E)-2-[(3-tert-butyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-N-methoxy-2-oxoethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.13788 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.14516 162.9
[M+Na]+ 289.12710 169.3
[M-H]- 265.13060 165.7
[M+NH4]+ 284.17170 176.5
[M+K]+ 305.10104 170.1
[M+H-H2O]+ 249.13514 148.4
[M+HCOO]- 311.13608 180.6
[M+CH3COO]- 325.15173 212.8
[M+Na-2H]- 287.11255 165.6
[M]+ 266.13733 159.9
[M]- 266.13843 159.9
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.