CID 378110

Nsc659843

Structural Information

Molecular Formula
C19H16N4O3S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC(=S)C3=CN=CC=C3
InChI
InChI=1S/C19H16N4O3S/c1-2-26-19(25)16-15(12-21-17(27)13-7-6-10-20-11-13)18(24)23(22-16)14-8-4-3-5-9-14/h3-12,22H,2H2,1H3
InChIKey
PGRVQDHXDWBOIX-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-2-phenyl-4-(pyridine-3-carbothioyliminomethyl)-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.0943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10158 189.4
[M+Na]+ 403.08352 197.6
[M-H]- 379.08702 196.1
[M+NH4]+ 398.12812 198.9
[M+K]+ 419.05746 191.1
[M+H-H2O]+ 363.09156 179.4
[M+HCOO]- 425.09250 205.7
[M+CH3COO]- 439.10815 215.8
[M+Na-2H]- 401.06897 188.4
[M]+ 380.09375 192.6
[M]- 380.09485 192.6
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.