CID 561350

Brn 5625688

Structural Information

Molecular Formula
C14H16ClN3O3S
SMILES
CC1=NC(=C(N1CC2=CC=CC=C2)SCC(CCl)O)[N+](=O)[O-]
InChI
InChI=1S/C14H16ClN3O3S/c1-10-16-13(18(20)21)14(22-9-12(19)7-15)17(10)8-11-5-3-2-4-6-11/h2-6,12,19H,7-9H2,1H3
InChIKey
ZXIUPKJAIQGOLV-UHFFFAOYSA-N
Compound name
1-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-3-chloropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.0601 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06738 175.3
[M+Na]+ 364.04932 182.2
[M-H]- 340.05282 178.5
[M+NH4]+ 359.09392 187.8
[M+K]+ 380.02326 172.5
[M+H-H2O]+ 324.05736 172.5
[M+HCOO]- 386.05830 186.8
[M+CH3COO]- 400.07395 199.6
[M+Na-2H]- 362.03477 175.9
[M]+ 341.05955 178.4
[M]- 341.06065 178.4
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

No patent data available for this compound.