CID 135467678

Nsc659836

Structural Information

Molecular Formula
C20H16Cl2N4O3S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H16Cl2N4O3S/c1-2-29-19(28)17-14(18(27)26(25-17)13-6-4-3-5-7-13)11-23-20(30)24-16-9-8-12(21)10-15(16)22/h3-11,25H,2H2,1H3,(H,24,30)/b23-11+
InChIKey
LNZCQIGQOLTMRF-FOKLQQMPSA-N
Compound name
ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.032 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.03928 206.0
[M+Na]+ 485.02122 215.2
[M-H]- 461.02472 213.8
[M+NH4]+ 480.06582 215.3
[M+K]+ 500.99516 206.9
[M+H-H2O]+ 445.02926 197.9
[M+HCOO]- 507.03020 214.6
[M+CH3COO]- 521.04585 230.2
[M+Na-2H]- 483.00667 203.1
[M]+ 462.03145 212.7
[M]- 462.03255 212.7
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.