CID 3087717

Brn 5625664

Structural Information

Molecular Formula
C14H15Cl2N3O2S
SMILES
CC1=NC(=C(N1CC2=CC=CC=C2)SCC(CCl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H15Cl2N3O2S/c1-10-17-13(19(20)21)14(22-9-12(16)7-15)18(10)8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKey
QKYKSWJAQJONKY-UHFFFAOYSA-N
Compound name
1-benzyl-5-(2,3-dichloropropylsulfanyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.0262 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03348 177.3
[M+Na]+ 382.01542 191.5
[M+NH4]+ 377.06002 185.1
[M+K]+ 397.98936 185.7
[M-H]- 358.01892 181.0
[M+Na-2H]- 380.00087 183.1
[M]+ 359.02565 181.3
[M]- 359.02675 181.3
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.