CID 135429874

Nsc234493

Structural Information

Molecular Formula
C11H11N3O4
SMILES
CC1=NO[N+](=C1NC(=O)OCC2=CC=CC=C2)[O-]
InChI
InChI=1S/C11H11N3O4/c1-8-10(14(16)18-13-8)12-11(15)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,15)
InChIKey
FCEOUBAZNIYHJL-UHFFFAOYSA-N
Compound name
benzyl N-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.07495 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08223 152.7
[M+Na]+ 272.06417 160.2
[M-H]- 248.06767 156.9
[M+NH4]+ 267.10877 166.2
[M+K]+ 288.03811 154.3
[M+H-H2O]+ 232.07221 149.0
[M+HCOO]- 294.07315 175.3
[M+CH3COO]- 308.08880 182.2
[M+Na-2H]- 270.04962 160.5
[M]+ 249.07440 153.2
[M]- 249.07550 153.2
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.