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]+ 429.086316 200.9
[M+Na]+ 451.068258 204.9
[M-H]- 427.071764 208.6
[M+NH4]+ 446.112863 207.4
[M+K]+ 467.042198 192.2
[M+H-H2O]+ 411.076300 199.2
[M+HCOO]- 473.077241 218.1
[M+CH3COO]- 487.092891 213.9
[M+Na-2H]- 449.053706 204.0
[M]+ 428.07849142 201.1
[M]- 428.07958858 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.