CID 3002904

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

Structural Information

Molecular Formula
C20H19N7O2S
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)OC)N=NC3=CC=C(C=C3)C4=NNC(=S)N4C
InChI
InChI=1S/C20H19N7O2S/c1-12-17(19(28)27(25-12)15-8-10-16(29-3)11-9-15)22-21-14-6-4-13(5-7-14)18-23-24-20(30)26(18)2/h4-11,25H,1-3H3,(H,24,30)
InChIKey
RSUHDGABAPAKIS-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5-methyl-4-[[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.13208 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13936 200.3
[M+Na]+ 444.12130 213.3
[M-H]- 420.12480 210.2
[M+NH4]+ 439.16590 208.1
[M+K]+ 460.09524 204.6
[M+H-H2O]+ 404.12934 190.1
[M+HCOO]- 466.13028 219.7
[M+CH3COO]- 480.14593 210.5
[M+Na-2H]- 442.10675 198.8
[M]+ 421.13153 206.3
[M]- 421.13263 206.3
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.