CID 135467679

Nsc659837

Structural Information

Molecular Formula
C20H18N4O3S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NC3=CC=CC=C3
InChI
InChI=1S/C20H18N4O3S/c1-2-27-19(26)17-16(13-21-20(28)22-14-9-5-3-6-10-14)18(25)24(23-17)15-11-7-4-8-12-15/h3-13,23H,2H2,1H3,(H,22,28)/b21-13+
InChIKey
QVBMBAMFDBHTEC-FYJGNVAPSA-N
Compound name
ethyl 3-oxo-2-phenyl-4-[(E)-phenylcarbamothioyliminomethyl]-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11723 193.4
[M+Na]+ 417.09917 200.2
[M-H]- 393.10267 201.2
[M+NH4]+ 412.14377 203.4
[M+K]+ 433.07311 193.8
[M+H-H2O]+ 377.10721 183.6
[M+HCOO]- 439.10815 211.7
[M+CH3COO]- 453.12380 220.5
[M+Na-2H]- 415.08462 192.9
[M]+ 394.10940 195.8
[M]- 394.11050 195.8
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.