CID 5279018

Chembl190202

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
CC1=CC=C(C=C1)C(C2=CC=CS2)OCCN3C(=NC=C3[N+](=O)[O-])C
InChI
InChI=1S/C18H19N3O3S/c1-13-5-7-15(8-6-13)18(16-4-3-11-25-16)24-10-9-20-14(2)19-12-17(20)21(22)23/h3-8,11-12,18H,9-10H2,1-2H3
InChIKey
SQKXGONJUQJKHY-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-[(4-methylphenyl)-thiophen-2-ylmethoxy]ethyl]-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.11472 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12200 184.4
[M+Na]+ 380.10394 191.8
[M-H]- 356.10744 193.2
[M+NH4]+ 375.14854 197.7
[M+K]+ 396.07788 183.4
[M+H-H2O]+ 340.11198 180.1
[M+HCOO]- 402.11292 204.4
[M+CH3COO]- 416.12857 206.2
[M+Na-2H]- 378.08939 184.5
[M]+ 357.11417 188.5
[M]- 357.11527 188.5
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.