CID 378116

Nsc659849

Structural Information

Molecular Formula
C20H15N3O3S2
SMILES
CCOC(=O)C1=NN(C(=O)C1=CN2C3=CC=CC=C3SC2=S)C4=CC=CC=C4
InChI
InChI=1S/C20H15N3O3S2/c1-2-26-19(25)17-14(18(24)23(21-17)13-8-4-3-5-9-13)12-22-15-10-6-7-11-16(15)28-20(22)27/h3-12H,2H2,1H3
InChIKey
XISNLQSPXJZULS-UHFFFAOYSA-N
Compound name
ethyl 5-oxo-1-phenyl-4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylidene]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.05548 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06276 196.4
[M+Na]+ 432.04470 209.1
[M-H]- 408.04820 205.1
[M+NH4]+ 427.08930 209.3
[M+K]+ 448.01864 201.5
[M+H-H2O]+ 392.05274 189.8
[M+HCOO]- 454.05368 208.3
[M+CH3COO]- 468.06933 207.0
[M+Na-2H]- 430.03015 192.5
[M]+ 409.05493 203.6
[M]- 409.05603 203.6
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.