CID 3709459

765286-89-3

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
COC1=C(C=C(C=C1)C=NC2C(=NNC2=S)C3=CC=CC=N3)OC
InChI
InChI=1S/C17H16N4O2S/c1-22-13-7-6-11(9-14(13)23-2)10-19-16-15(20-21-17(16)24)12-5-3-4-8-18-12/h3-10,16H,1-2H3,(H,21,24)
InChIKey
WGAGEDPBWTYWGU-UHFFFAOYSA-N
Compound name
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyridin-2-yl-1,4-dihydropyrazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 179.1
[M+Na]+ 363.08862 188.5
[M-H]- 339.09212 185.8
[M+NH4]+ 358.13322 190.8
[M+K]+ 379.06256 181.9
[M+H-H2O]+ 323.09666 169.3
[M+HCOO]- 385.09760 196.2
[M+CH3COO]- 399.11325 189.6
[M+Na-2H]- 361.07407 179.2
[M]+ 340.09885 182.0
[M]- 340.09995 182.0
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.