CID 362895

Nsc627369

Structural Information

Molecular Formula

C₈H₆N₂O₂Se

SMILES

COC(=O)C1=CC2=N[Se]N=C2C=C1

InChI

InChI=1S/C8H6N2O2Se/c1-12-8(11)5-2-3-6-7(4-5)10-13-9-6/h2-4H,1H3

InChIKey

MSHPXWAWBAGBFD-UHFFFAOYSA-N

Compound name

methyl 2,1,3-benzoselenadiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.95946 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	242.96674	145.6
[M+Na]+	264.94868	155.9
[M-H]-	240.95218	147.8
[M+NH4]+	259.99328	165.5
[M+K]+	280.92262	153.5
[M+H-H2O]+	224.95672	137.9
[M+HCOO]-	286.95766	168.6
[M+CH3COO]-	300.97331	180.6
[M+Na-2H]-	262.93413	152.2
[M]+	241.95891	149.4
[M]-	241.96001	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.