CID 3001612

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

Structural Information

Molecular Formula
C14H14N6O3S
SMILES
CC1=C(C(=O)N(N1)CCO)N=NC2=CC=C(C=C2)C3=NNC(=S)O3
InChI
InChI=1S/C14H14N6O3S/c1-8-11(13(22)20(19-8)6-7-21)16-15-10-4-2-9(3-5-10)12-17-18-14(24)23-12/h2-5,19,21H,6-7H2,1H3,(H,18,24)
InChIKey
SEYJSQQJRMANTR-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethyl)-5-methyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0848 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09208 178.1
[M+Na]+ 369.07402 190.3
[M-H]- 345.07752 185.1
[M+NH4]+ 364.11862 188.3
[M+K]+ 385.04796 184.4
[M+H-H2O]+ 329.08206 169.6
[M+HCOO]- 391.08300 197.5
[M+CH3COO]- 405.09865 189.4
[M+Na-2H]- 367.05947 178.6
[M]+ 346.08425 183.4
[M]- 346.08535 183.4
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.