CID 6862309

303106-87-8

Structural Information

Molecular Formula
C15H11N5O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NNC(=C2)C(=O)N/N=C/C3=CC=CS3
InChI
InChI=1S/C15H11N5O3S/c21-15(19-16-9-12-5-2-6-24-12)14-8-13(17-18-14)10-3-1-4-11(7-10)20(22)23/h1-9H,(H,17,18)(H,19,21)/b16-9+
InChIKey
SBZWYSDOFXDMMP-CXUHLZMHSA-N
Compound name
3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.05826 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06554 173.5
[M+Na]+ 364.04748 180.0
[M-H]- 340.05098 182.4
[M+NH4]+ 359.09208 186.3
[M+K]+ 380.02142 170.9
[M+H-H2O]+ 324.05552 168.8
[M+HCOO]- 386.05646 196.7
[M+CH3COO]- 400.07211 202.8
[M+Na-2H]- 362.03293 178.0
[M]+ 341.05771 173.3
[M]- 341.05881 173.3
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.