CID 204396

16230-89-0

Structural Information

Molecular Formula
C8H12IN3O3
SMILES
CC1=NC=C(N1CCOCCI)[N+](=O)[O-]
InChI
InChI=1S/C8H12IN3O3/c1-7-10-6-8(12(13)14)11(7)3-5-15-4-2-9/h6H,2-5H2,1H3
InChIKey
YHFFDIVWHSLDNE-UHFFFAOYSA-N
Compound name
1-[2-(2-iodoethoxy)ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.99234 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.99962 159.4
[M+Na]+ 347.98156 160.3
[M-H]- 323.98506 154.0
[M+NH4]+ 343.02616 171.7
[M+K]+ 363.95550 160.9
[M+H-H2O]+ 307.98960 152.8
[M+HCOO]- 369.99054 178.2
[M+CH3COO]- 384.00619 190.7
[M+Na-2H]- 345.96701 153.1
[M]+ 324.99179 158.6
[M]- 324.99289 158.6
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

patents stripe