CID 843843

Acetophenone, 2-(2-imidazolin-2-ylthio)-4'-methoxy-3'-nitro-, monohydrochloride

Structural Information

Molecular Formula
C12H13N3O4S
SMILES
COC1=C(C=C(C=C1)C(=O)CSC2=NCCN2)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O4S/c1-19-11-3-2-8(6-9(11)15(17)18)10(16)7-20-12-13-4-5-14-12/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKey
ANGFVEGAGPQFMC-UHFFFAOYSA-N
Compound name
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(4-methoxy-3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.06268 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.069956 164.0
[M+Na]+ 318.051898 169.8
[M-H]- 294.055404 167.1
[M+NH4]+ 313.096503 177.1
[M+K]+ 334.025838 162.0
[M+H-H2O]+ 278.059940 160.6
[M+HCOO]- 340.060881 179.8
[M+CH3COO]- 354.076531 189.6
[M+Na-2H]- 316.037346 166.0
[M]+ 295.06213142 163.3
[M]- 295.06322858 163.3
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.