CID 3066580

Brn 5604057

Structural Information

Molecular Formula
C13H14ClN3O2S
SMILES
CC1=NC(=C(N1CC2=CC=CC=C2)SCCCl)[N+](=O)[O-]
InChI
InChI=1S/C13H14ClN3O2S/c1-10-15-12(17(18)19)13(20-8-7-14)16(10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKey
RWVFBZFPAZVDRI-UHFFFAOYSA-N
Compound name
1-benzyl-5-(2-chloroethylsulfanyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.04953 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05681 169.3
[M+Na]+ 334.03875 177.7
[M-H]- 310.04225 173.8
[M+NH4]+ 329.08335 183.9
[M+K]+ 350.01269 168.1
[M+H-H2O]+ 294.04679 166.2
[M+HCOO]- 356.04773 183.3
[M+CH3COO]- 370.06338 196.6
[M+Na-2H]- 332.02420 171.1
[M]+ 311.04898 173.0
[M]- 311.05008 173.0
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.