CID 9575797

Chembl60327

Structural Information

Molecular Formula
C13H17N5O3
SMILES
CC(C)(C)C1CC(=NO1)CNC(=O)/C(=N/OCC#N)/C#N
InChI
InChI=1S/C13H17N5O3/c1-13(2,3)11-6-9(17-21-11)8-16-12(19)10(7-15)18-20-5-4-14/h11H,5-6,8H2,1-3H3,(H,16,19)/b18-10+
InChIKey
RVYGZCBDSAPVSB-VCHYOVAHSA-N
Compound name
(1E)-2-[(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)methylamino]-N-(cyanomethoxy)-2-oxoethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.13315 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14043 173.2
[M+Na]+ 314.12237 179.4
[M-H]- 290.12587 175.4
[M+NH4]+ 309.16697 182.0
[M+K]+ 330.09631 179.4
[M+H-H2O]+ 274.13041 155.6
[M+HCOO]- 336.13135 183.6
[M+CH3COO]- 350.14700 230.8
[M+Na-2H]- 312.10782 173.2
[M]+ 291.13260 166.2
[M]- 291.13370 166.2
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.