CID 5279033

Chembl188055

Structural Information

Molecular Formula
C19H18ClN3O2S
SMILES
CC1=NC=C(N1CCSC(C2=CC=CC=C2)C3=CC(=CC=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H18ClN3O2S/c1-14-21-13-18(23(24)25)22(14)10-11-26-19(15-6-3-2-4-7-15)16-8-5-9-17(20)12-16/h2-9,12-13,19H,10-11H2,1H3
InChIKey
TVBQEANAFBXKLJ-UHFFFAOYSA-N
Compound name
1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.0808 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08808 190.2
[M+Na]+ 410.07002 196.7
[M-H]- 386.07352 197.4
[M+NH4]+ 405.11462 201.0
[M+K]+ 426.04396 185.8
[M+H-H2O]+ 370.07806 185.4
[M+HCOO]- 432.07900 202.6
[M+CH3COO]- 446.09465 210.9
[M+Na-2H]- 408.05547 190.6
[M]+ 387.08025 193.1
[M]- 387.08135 193.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.