CID 3001611

(4e)-2-(2-hydroxyethyl)-5-methyl-4-[[4-(4-phenyl-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)CCO)N=NC2=CC=C(C=C2)C3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C20H19N7O2S/c1-13-17(19(29)26(25-13)11-12-28)22-21-15-9-7-14(8-10-15)18-23-24-20(30)27(18)16-5-3-2-4-6-16/h2-10,25,28H,11-12H2,1H3,(H,24,30)
InChIKey
MJWXXTLDIXCOLY-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethyl)-5-methyl-4-[[4-(4-phenyl-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.13936 198.1
[M+Na]+ 444.12130 209.9
[M-H]- 420.12480 206.4
[M+NH4]+ 439.16590 205.0
[M+K]+ 460.09524 200.5
[M+H-H2O]+ 404.12934 188.0
[M+HCOO]- 466.13028 216.2
[M+CH3COO]- 480.14593 207.5
[M+Na-2H]- 442.10675 197.3
[M]+ 421.13153 202.0
[M]- 421.13263 202.0
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.