CID 338896

Nsc363602

Structural Information

Molecular Formula
C15H21N3O5
SMILES
CCOCCN(CCOCC)C(=O)C1=CC2=NO[N+](=C2C=C1)[O-]
InChI
InChI=1S/C15H21N3O5/c1-3-21-9-7-17(8-10-22-4-2)15(19)12-5-6-14-13(11-12)16-23-18(14)20/h5-6,11H,3-4,7-10H2,1-2H3
InChIKey
IBHFRHBTRNNUHU-UHFFFAOYSA-N
Compound name
N,N-bis(2-ethoxyethyl)-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.14813 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15541 175.4
[M+Na]+ 346.13735 181.9
[M-H]- 322.14085 178.0
[M+NH4]+ 341.18195 187.7
[M+K]+ 362.11129 176.9
[M+H-H2O]+ 306.14539 171.3
[M+HCOO]- 368.14633 197.0
[M+CH3COO]- 382.16198 201.9
[M+Na-2H]- 344.12280 182.1
[M]+ 323.14758 182.5
[M]- 323.14868 182.5
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.