CID 3076279

130623-24-4

Structural Information

Molecular Formula
C11H12N4O3S
SMILES
C1CN=C(N1)SCC(=O)C2=CC(=C(C=C2)N)[N+](=O)[O-]
InChI
InChI=1S/C11H12N4O3S/c12-8-2-1-7(5-9(8)15(17)18)10(16)6-19-11-13-3-4-14-11/h1-2,5H,3-4,6,12H2,(H,13,14)
InChIKey
KAFDNGRGBHKYKZ-UHFFFAOYSA-N
Compound name
1-(4-amino-3-nitrophenyl)-2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.06302 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07030 158.3
[M+Na]+ 303.05224 163.8
[M-H]- 279.05574 161.0
[M+NH4]+ 298.09684 171.4
[M+K]+ 319.02618 155.2
[M+H-H2O]+ 263.06028 154.8
[M+HCOO]- 325.06122 174.6
[M+CH3COO]- 339.07687 188.7
[M+Na-2H]- 301.03769 160.6
[M]+ 280.06247 154.2
[M]- 280.06357 154.2
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.