CID 390449

Nsc687803

Structural Information

Molecular Formula
C19H16N2O2S
SMILES
CC(=O)N1C(CC(=N1)C2=C(C3=CC=CC=C3C=C2)O)C4=CC=CS4
InChI
InChI=1S/C19H16N2O2S/c1-12(22)21-17(18-7-4-10-24-18)11-16(20-21)15-9-8-13-5-2-3-6-14(13)19(15)23/h2-10,17,23H,11H2,1H3
InChIKey
QVGCZUSFVHLBCB-UHFFFAOYSA-N
Compound name
1-[5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.09326 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10054 178.5
[M+Na]+ 359.08248 189.3
[M-H]- 335.08598 187.3
[M+NH4]+ 354.12708 194.5
[M+K]+ 375.05642 183.3
[M+H-H2O]+ 319.09052 171.5
[M+HCOO]- 381.09146 194.9
[M+CH3COO]- 395.10711 190.2
[M+Na-2H]- 357.06793 176.7
[M]+ 336.09271 182.4
[M]- 336.09381 182.4
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.