CID 135467675

Nsc659831

Structural Information

Molecular Formula
C21H20N4O4S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NC3=CC=CC=C3OC
InChI
InChI=1S/C21H20N4O4S/c1-3-29-20(27)18-15(19(26)25(24-18)14-9-5-4-6-10-14)13-22-21(30)23-16-11-7-8-12-17(16)28-2/h4-13,24H,3H2,1-2H3,(H,23,30)/b22-13+
InChIKey
MJLKKRFRXUISEE-LPYMAVHISA-N
Compound name
ethyl 4-[(E)-(2-methoxyphenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1205 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12778 200.7
[M+Na]+ 447.10972 207.5
[M-H]- 423.11322 208.7
[M+NH4]+ 442.15432 209.6
[M+K]+ 463.08366 201.7
[M+H-H2O]+ 407.11776 190.8
[M+HCOO]- 469.11870 218.8
[M+CH3COO]- 483.13435 226.9
[M+Na-2H]- 445.09517 199.3
[M]+ 424.11995 205.2
[M]- 424.12105 205.2
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.