CID 86064

16781-80-9

Structural Information

Molecular Formula
C7H9ClIN3O3
SMILES
CC1=NC(=C(N1CC(CCl)O)I)[N+](=O)[O-]
InChI
InChI=1S/C7H9ClIN3O3/c1-4-10-7(12(14)15)6(9)11(4)3-5(13)2-8/h5,13H,2-3H2,1H3
InChIKey
VAGCYSKTWCDULE-UHFFFAOYSA-N
Compound name
1-chloro-3-(5-iodo-2-methyl-4-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

344.9377 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.944976 158.5
[M+Na]+ 367.926918 160.4
[M-H]- 343.930424 152.2
[M+NH4]+ 362.971523 170.3
[M+K]+ 383.900858 159.3
[M+H-H2O]+ 327.934960 153.5
[M+HCOO]- 389.935901 171.0
[M+CH3COO]- 403.951551 190.6
[M+Na-2H]- 365.912366 150.4
[M]+ 344.93715142 157.2
[M]- 344.93824858 157.2
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