CID 3001610

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

Structural Information

Molecular Formula
C17H19N7O2S
SMILES
CC1=C(C(=O)N(N1)CCO)N=NC2=CC=C(C=C2)C3=NNC(=S)N3CC=C
InChI
InChI=1S/C17H19N7O2S/c1-3-8-23-15(20-21-17(23)27)12-4-6-13(7-5-12)18-19-14-11(2)22-24(9-10-25)16(14)26/h3-7,22,25H,1,8-10H2,2H3,(H,21,27)
InChIKey
PCAGREOQRDLNEE-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethyl)-5-methyl-4-[[4-(4-prop-2-enyl-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

385.13208 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13936 190.9
[M+Na]+ 408.12130 203.0
[M-H]- 384.12480 196.0
[M+NH4]+ 403.16590 199.8
[M+K]+ 424.09524 194.2
[M+H-H2O]+ 368.12934 181.7
[M+HCOO]- 430.13028 208.9
[M+CH3COO]- 444.14593 200.7
[M+Na-2H]- 406.10675 189.0
[M]+ 385.13153 195.6
[M]- 385.13263 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.