CID 5275154

Chembl559806

Structural Information

Molecular Formula
C21H16N4O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C=CN=C3SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O3S/c26-20(23-17-9-3-4-10-19(17)25(27)28)14-29-21-22-12-13-24(21)18-11-5-7-15-6-1-2-8-16(15)18/h1-13H,14H2,(H,23,26)
InChIKey
FCJTVFHWEDYFOL-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-ylimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

404.0943 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10158 191.1
[M+Na]+ 427.08352 197.4
[M-H]- 403.08702 199.7
[M+NH4]+ 422.12812 200.6
[M+K]+ 443.05746 186.7
[M+H-H2O]+ 387.09156 185.3
[M+HCOO]- 449.09250 209.9
[M+CH3COO]- 463.10815 216.2
[M+Na-2H]- 425.06897 196.8
[M]+ 404.09375 192.6
[M]- 404.09485 192.6
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

patents stripe