CID 378021

Nsc659697

Structural Information

Molecular Formula
C15H15N3O3S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC(=S)C
InChI
InChI=1S/C15H15N3O3S/c1-3-21-15(20)13-12(9-16-10(2)22)14(19)18(17-13)11-7-5-4-6-8-11/h4-9,17H,3H2,1-2H3
InChIKey
GWXRSGGXWAULCB-UHFFFAOYSA-N
Compound name
ethyl 4-(ethanethioyliminomethyl)-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0834 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09068 173.2
[M+Na]+ 340.07262 181.9
[M-H]- 316.07612 178.2
[M+NH4]+ 335.11722 187.2
[M+K]+ 356.04656 177.0
[M+H-H2O]+ 300.08066 165.1
[M+HCOO]- 362.08160 190.7
[M+CH3COO]- 376.09725 205.1
[M+Na-2H]- 338.05807 171.6
[M]+ 317.08285 177.2
[M]- 317.08395 177.2
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.