CID 5342869

Smr000187147

Structural Information

Molecular Formula
C19H14N4OS
SMILES
C1=CC=C2C=C(C=CC2=C1)C3=NNC(=C3)C(=O)N/N=C/C4=CC=CS4
InChI
InChI=1S/C19H14N4OS/c24-19(23-20-12-16-6-3-9-25-16)18-11-17(21-22-18)15-8-7-13-4-1-2-5-14(13)10-15/h1-12H,(H,21,22)(H,23,24)/b20-12+
InChIKey
PTIJHEQVUMRYGO-UDWIEESQSA-N
Compound name
3-naphthalen-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

346.08884 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09612 177.8
[M+Na]+ 369.07806 187.2
[M-H]- 345.08156 187.5
[M+NH4]+ 364.12266 193.0
[M+K]+ 385.05200 180.4
[M+H-H2O]+ 329.08610 169.5
[M+HCOO]- 391.08704 199.2
[M+CH3COO]- 405.10269 189.3
[M+Na-2H]- 367.06351 180.7
[M]+ 346.08829 180.7
[M]- 346.08939 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.