CID 135467677

Nsc659834

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NCC3=CC=CC=C3
InChI
InChI=1S/C21H20N4O3S/c1-2-28-20(27)18-17(19(26)25(24-18)16-11-7-4-8-12-16)14-23-21(29)22-13-15-9-5-3-6-10-15/h3-12,14,24H,2,13H2,1H3,(H,22,29)/b23-14+
InChIKey
MALNDVZPKVQZRW-OEAKJJBVSA-N
Compound name
ethyl 4-[(E)-benzylcarbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 197.5
[M+Na]+ 431.11482 203.9
[M-H]- 407.11832 205.1
[M+NH4]+ 426.15942 206.9
[M+K]+ 447.08876 197.3
[M+H-H2O]+ 391.12286 187.5
[M+HCOO]- 453.12380 215.5
[M+CH3COO]- 467.13945 223.4
[M+Na-2H]- 429.10027 196.6
[M]+ 408.12505 200.2
[M]- 408.12615 200.2
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.