CID 122214

Ianbd

Structural Information

Molecular Formula

C₁₁H₁₁IN₄O₅

SMILES

CN(CCOC(=O)CI)C1=CC=C(C2=NON=C12)[N+](=O)[O-]

InChI

InChI=1S/C11H11IN4O5/c1-15(4-5-20-9(17)6-12)7-2-3-8(16(18)19)11-10(7)13-21-14-11/h2-3H,4-6H2,1H3

InChIKey

BEDDXHFONHIYPB-UHFFFAOYSA-N

Compound name

2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl 2-iodoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 52
References: 426
Patents: 405.97742 Da
Monoisotopic Mass: 1.7
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]+	406.98470	176.9
[M+Na]+	428.96664	177.2
[M-H]-	404.97014	174.4
[M+NH4]+	424.01124	185.4
[M+K]+	444.94058	179.2
[M+H-H2O]+	388.97468	169.0
[M+HCOO]-	450.97562	195.8
[M+CH3COO]-	464.99127	207.5
[M+Na-2H]-	426.95209	172.8
[M]+	405.97687	179.3
[M]-	405.97797	179.3

Literature stripe

literature stripe

Patent stripe

patents stripe