CID 2136462

1-{3,5-dimethyl-4-[(4-nitrophenyl)sulfanyl]-1h-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one

Structural Information

Molecular Formula
C19H16N4O6S
SMILES
CC1=C(C(=NN1C(=O)COC2=CC=CC=C2[N+](=O)[O-])C)SC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H16N4O6S/c1-12-19(30-15-9-7-14(8-10-15)22(25)26)13(2)21(20-12)18(24)11-29-17-6-4-3-5-16(17)23(27)28/h3-10H,11H2,1-2H3
InChIKey
SMIQOGLLGXXNMI-UHFFFAOYSA-N
Compound name
1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-(2-nitrophenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.07904 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08632 200.9
[M+Na]+ 451.06826 204.9
[M-H]- 427.07176 208.6
[M+NH4]+ 446.11286 207.4
[M+K]+ 467.04220 192.2
[M+H-H2O]+ 411.07630 199.2
[M+HCOO]- 473.07724 218.1
[M+CH3COO]- 487.09289 213.9
[M+Na-2H]- 449.05371 204.0
[M]+ 428.07849 201.1
[M]- 428.07959 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.