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]+ 281.070296 158.3
[M+Na]+ 303.052238 163.8
[M-H]- 279.055744 161.0
[M+NH4]+ 298.096843 171.4
[M+K]+ 319.026178 155.2
[M+H-H2O]+ 263.060280 154.8
[M+HCOO]- 325.061221 174.6
[M+CH3COO]- 339.076871 188.7
[M+Na-2H]- 301.037686 160.6
[M]+ 280.06247142 154.2
[M]- 280.06356858 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.