CID 3080502

Acetamide, n-(2-benzoyl-4-nitrophenyl)-2-(1h-imidazol-2-ylthio)-n-methyl-, monohydrochloride

Structural Information

Molecular Formula
C19H16N4O4S
SMILES
CN(C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2)C(=O)CSC3=NC=CN3
InChI
InChI=1S/C19H16N4O4S/c1-22(17(24)12-28-19-20-9-10-21-19)16-8-7-14(23(26)27)11-15(16)18(25)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,20,21)
InChIKey
HLQFLXVMZOFFBW-UHFFFAOYSA-N
Compound name
N-(2-benzoyl-4-nitrophenyl)-2-(1H-imidazol-2-ylsulfanyl)-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.08923 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09651 189.5
[M+Na]+ 419.07845 193.0
[M-H]- 395.08195 196.9
[M+NH4]+ 414.12305 197.8
[M+K]+ 435.05239 184.5
[M+H-H2O]+ 379.08649 183.9
[M+HCOO]- 441.08743 206.3
[M+CH3COO]- 455.10308 214.1
[M+Na-2H]- 417.06390 191.1
[M]+ 396.08868 189.1
[M]- 396.08978 189.1
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.