CID 5704083

Esi-09

Structural Information

Molecular Formula
C16H15ClN4O2
SMILES
CC(C)(C)C1=CC(=NO1)C(=O)/C(=N\NC2=CC(=CC=C2)Cl)/C#N
InChI
InChI=1S/C16H15ClN4O2/c1-16(2,3)14-8-12(21-23-14)15(22)13(9-18)20-19-11-6-4-5-10(17)7-11/h4-8,19H,1-3H3/b20-13-
InChIKey
DXEATJQGQHDURZ-MOSHPQCFSA-N
Compound name
(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

6
Patents

330.08835 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09563 178.1
[M+Na]+ 353.07757 188.5
[M+NH4]+ 348.12217 180.8
[M+K]+ 369.05151 181.7
[M-H]- 329.08107 174.3
[M+Na-2H]- 351.06302 180.9
[M]+ 330.08780 177.8
[M]- 330.08890 177.8
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

patents stripe