CID 86065

16781-81-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

344.9377 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.94498 158.5
[M+Na]+ 367.92692 160.4
[M-H]- 343.93042 152.2
[M+NH4]+ 362.97152 170.3
[M+K]+ 383.90086 159.3
[M+H-H2O]+ 327.93496 153.5
[M+HCOO]- 389.93590 171.0
[M+CH3COO]- 403.95155 190.6
[M+Na-2H]- 365.91237 150.4
[M]+ 344.93715 157.2
[M]- 344.93825 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