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]+ 296.06996 164.0
[M+Na]+ 318.05190 169.8
[M-H]- 294.05540 167.1
[M+NH4]+ 313.09650 177.1
[M+K]+ 334.02584 162.0
[M+H-H2O]+ 278.05994 160.6
[M+HCOO]- 340.06088 179.8
[M+CH3COO]- 354.07653 189.6
[M+Na-2H]- 316.03735 166.0
[M]+ 295.06213 163.3
[M]- 295.06323 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.