CID 122214

Ianbd ester

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.98470 177.8
[M+Na]+ 428.96664 181.3
[M+NH4]+ 424.01124 178.6
[M+K]+ 444.94058 184.6
[M-H]- 404.97014 173.7
[M+Na-2H]- 426.95209 168.1
[M]+ 405.97687 175.6
[M]- 405.97797 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe