CID 94005

58253-99-9

Structural Information

Molecular Formula
C16H27N3O
SMILES
CC1=CC(=NC(=C1C(=O)C)NC(C)(C)C)NC(C)(C)C
InChI
InChI=1S/C16H27N3O/c1-10-9-12(18-15(3,4)5)17-14(13(10)11(2)20)19-16(6,7)8/h9H,1-8H3,(H2,17,18,19)
InChIKey
DTTLJUGHKIRCHU-UHFFFAOYSA-N
Compound name
1-[2,6-bis(tert-butylamino)-4-methyl-3-pyridinyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

14
Patents

277.21542 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.222696 169.9
[M+Na]+ 300.204638 176.4
[M-H]- 276.208144 172.7
[M+NH4]+ 295.249243 185.2
[M+K]+ 316.178578 174.2
[M+H-H2O]+ 260.212680 163.5
[M+HCOO]- 322.213621 189.2
[M+CH3COO]- 336.229271 210.1
[M+Na-2H]- 298.190086 173.5
[M]+ 277.21487142 171.5
[M]- 277.21596858 171.5
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