CID 119380

Abt-418

Structural Information

Molecular Formula
C9H14N2O
SMILES
CC1=NOC(=C1)[C@@H]2CCCN2C
InChI
InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKey
ILLGYRJAYAAAEW-QMMMGPOBSA-N
Compound name
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

73
References

921
Patents

166.11061 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.117886 135.1
[M+Na]+ 189.099828 143.6
[M-H]- 165.103334 140.1
[M+NH4]+ 184.144433 155.5
[M+K]+ 205.073768 143.3
[M+H-H2O]+ 149.107870 128.3
[M+HCOO]- 211.108811 156.5
[M+CH3COO]- 225.124461 177.6
[M+Na-2H]- 187.085276 137.9
[M]+ 166.11006142 135.0
[M]- 166.11115858 135.0
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