CID 5279016

Chembl190879

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C17H17N3O3S/c1-13-18-12-16(20(21)22)19(13)9-10-23-17(15-8-5-11-24-15)14-6-3-2-4-7-14/h2-8,11-12,17H,9-10H2,1H3
InChIKey
JRQQNOLNICYJLG-UHFFFAOYSA-N
Compound name
2-methyl-5-nitro-1-[2-[phenyl(thiophen-2-yl)methoxy]ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.09906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10634 179.8
[M+Na]+ 366.08828 186.8
[M-H]- 342.09178 188.4
[M+NH4]+ 361.13288 193.4
[M+K]+ 382.06222 178.7
[M+H-H2O]+ 326.09632 175.4
[M+HCOO]- 388.09726 200.1
[M+CH3COO]- 402.11291 202.2
[M+Na-2H]- 364.07373 181.0
[M]+ 343.09851 183.2
[M]- 343.09961 183.2
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.