CID 3002903

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

Structural Information

Molecular Formula
C19H17N7OS
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=C(C=C3)C4=NNC(=S)N4C
InChI
InChI=1S/C19H17N7OS/c1-12-16(18(27)26(24-12)15-6-4-3-5-7-15)21-20-14-10-8-13(9-11-14)17-22-23-19(28)25(17)2/h3-11,24H,1-2H3,(H,23,28)
InChIKey
BHAINAHREXXALN-UHFFFAOYSA-N
Compound name
5-methyl-4-[[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.12152 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12880 192.4
[M+Na]+ 414.11074 205.6
[M-H]- 390.11424 202.2
[M+NH4]+ 409.15534 201.4
[M+K]+ 430.08468 196.4
[M+H-H2O]+ 374.11878 182.3
[M+HCOO]- 436.11972 212.1
[M+CH3COO]- 450.13537 203.1
[M+Na-2H]- 412.09619 191.9
[M]+ 391.12097 196.5
[M]- 391.12207 196.5
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.