CID 368651

Nsc639768

Structural Information

Molecular Formula

C₉H₇NO₃Se

SMILES

C1=CC=C2C(=C1)C(=O)N([Se]2)CC(=O)O

InChI

InChI=1S/C9H7NO3Se/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)14-10/h1-4H,5H2,(H,11,12)

InChIKey

ODMXJEXAQZKNMV-UHFFFAOYSA-N

Compound name

2-(3-oxo-1,2-benzoselenazol-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 256.9591 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]+	257.96638	148.0
[M+Na]+	279.94832	158.4
[M-H]-	255.95182	150.5
[M+NH4]+	274.99292	168.1
[M+K]+	295.92226	155.0
[M+H-H2O]+	239.95636	141.5
[M+HCOO]-	301.95730	170.9
[M+CH3COO]-	315.97295	181.4
[M+Na-2H]-	277.93377	153.0
[M]+	256.95855	150.9
[M]-	256.95965	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe