CID 121263684

1895867-67-0

Structural Information

Molecular Formula
C13H18N4O3
SMILES
C[C@H]1CN(CCN1C2=CN=C(C=C2)[N+](=O)[O-])C3COC3
InChI
InChI=1S/C13H18N4O3/c1-10-7-15(12-8-20-9-12)4-5-16(10)11-2-3-13(14-6-11)17(18)19/h2-3,6,10,12H,4-5,7-9H2,1H3/t10-/m0/s1
InChIKey
KHUVQQWNINXKGF-JTQLQIEISA-N
Compound name
(2S)-2-methyl-1-(6-nitropyridin-3-yl)-4-(oxetan-3-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

278.13788 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14516 157.8
[M+Na]+ 301.12710 160.8
[M-H]- 277.13060 162.9
[M+NH4]+ 296.17170 160.7
[M+K]+ 317.10104 158.6
[M+H-H2O]+ 261.13514 145.8
[M+HCOO]- 323.13608 172.6
[M+CH3COO]- 337.15173 196.9
[M+Na-2H]- 299.11255 163.3
[M]+ 278.13733 161.0
[M]- 278.13843 161.0
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