CID 14337774

(s)-4-tert-butyl-2-(2-pyridyl)oxazoline

Structural Information

Molecular Formula
C12H16N2O
SMILES
CC(C)(C)[C@H]1COC(=N1)C2=CC=CC=N2
InChI
InChI=1S/C12H16N2O/c1-12(2,3)10-8-15-11(14-10)9-6-4-5-7-13-9/h4-7,10H,8H2,1-3H3/t10-/m1/s1
InChIKey
JDOAIDZRVWJBEG-SNVBAGLBSA-N
Compound name
(4S)-4-tert-butyl-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

204.12627 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.13355 146.1
[M+Na]+ 227.11549 154.1
[M-H]- 203.11899 150.9
[M+NH4]+ 222.16009 163.1
[M+K]+ 243.08943 152.8
[M+H-H2O]+ 187.12353 138.6
[M+HCOO]- 249.12447 165.7
[M+CH3COO]- 263.14012 184.4
[M+Na-2H]- 225.10094 152.4
[M]+ 204.12572 146.7
[M]- 204.12682 146.7
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