CID 6015372

301236-04-4

Structural Information

Molecular Formula
C20H17N3O3S
SMILES
CC1=C(C(=NN1C(=O)/C=C/C2=CC=CC=C2)C)SC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H17N3O3S/c1-14-20(27-18-11-9-17(10-12-18)23(25)26)15(2)22(21-14)19(24)13-8-16-6-4-3-5-7-16/h3-13H,1-2H3/b13-8+
InChIKey
MUEGXXVMBRNLIT-MDWZMJQESA-N
Compound name
(E)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.09906 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10634 190.8
[M+Na]+ 402.08828 197.9
[M-H]- 378.09178 198.8
[M+NH4]+ 397.13288 201.3
[M+K]+ 418.06222 187.3
[M+H-H2O]+ 362.09632 185.7
[M+HCOO]- 424.09726 208.1
[M+CH3COO]- 438.11291 210.4
[M+Na-2H]- 400.07373 190.9
[M]+ 379.09851 192.1
[M]- 379.09961 192.1
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.