CID 135404801

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

Structural Information

Molecular Formula
C19H16N8O3S
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)[N+](=O)[O-])N=NC3=CC=C(C=C3)C4=NNC(=S)N4C
InChI
InChI=1S/C19H16N8O3S/c1-11-16(18(28)26(24-11)14-7-9-15(10-8-14)27(29)30)21-20-13-5-3-12(4-6-13)17-22-23-19(31)25(17)2/h3-10,24H,1-2H3,(H,23,31)
InChIKey
RSERFOONLHSTHB-UHFFFAOYSA-N
Compound name
5-methyl-4-[[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.1066 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11388 199.7
[M+Na]+ 459.09582 209.7
[M-H]- 435.09932 209.8
[M+NH4]+ 454.14042 205.3
[M+K]+ 475.06976 197.2
[M+H-H2O]+ 419.10386 193.3
[M+HCOO]- 481.10480 219.6
[M+CH3COO]- 495.12045 224.4
[M+Na-2H]- 457.08127 202.7
[M]+ 436.10605 201.1
[M]- 436.10715 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.