CID 135404791

(4e)-5-methyl-2-(4-nitrophenyl)-4-[[4-(2-thioxo-3h-1,3,4-oxadiazol-5-yl)phenyl]hydrazono]pyrazol-3-one

Structural Information

Molecular Formula
C18H13N7O4S
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)[N+](=O)[O-])N=NC3=CC=C(C=C3)C4=NNC(=S)O4
InChI
InChI=1S/C18H13N7O4S/c1-10-15(17(26)24(23-10)13-6-8-14(9-7-13)25(27)28)20-19-12-4-2-11(3-5-12)16-21-22-18(30)29-16/h2-9,23H,1H3,(H,22,30)
InChIKey
RBTYEBDYSBOZCU-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-nitrophenyl)-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.07498 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08226 195.4
[M+Na]+ 446.06420 205.0
[M-H]- 422.06770 207.0
[M+NH4]+ 441.10880 201.2
[M+K]+ 462.03814 194.4
[M+H-H2O]+ 406.07224 189.5
[M+HCOO]- 468.07318 216.4
[M+CH3COO]- 482.08883 220.1
[M+Na-2H]- 444.04965 199.6
[M]+ 423.07443 197.5
[M]- 423.07553 197.5
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.