CID 390737

Nsc688496

Structural Information

Molecular Formula
C13H15N3O3
SMILES
C1COCCN1CC2=[N+](ON=C2C3=CC=CC=C3)[O-]
InChI
InChI=1S/C13H15N3O3/c17-16-12(10-15-6-8-18-9-7-15)13(14-19-16)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
RVJGPWNJCQMLDQ-UHFFFAOYSA-N
Compound name
4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.11133 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11861 158.5
[M+Na]+ 284.10055 164.3
[M-H]- 260.10405 163.8
[M+NH4]+ 279.14515 168.4
[M+K]+ 300.07449 158.2
[M+H-H2O]+ 244.10859 153.1
[M+HCOO]- 306.10953 174.6
[M+CH3COO]- 320.12518 183.3
[M+Na-2H]- 282.08600 165.1
[M]+ 261.11078 154.6
[M]- 261.11188 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.