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 179.6
[M+Na]+ 382.01542 186.9
[M-H]- 358.01892 183.1
[M+NH4]+ 377.06002 192.4
[M+K]+ 397.98936 176.9
[M+H-H2O]+ 342.02346 177.0
[M+HCOO]- 404.02440 187.0
[M+CH3COO]- 418.04005 204.5
[M+Na-2H]- 380.00087 179.1
[M]+ 359.02565 183.9
[M]- 359.02675 183.9
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.