CID 6870055

303107-03-1

Structural Information

Molecular Formula
C13H9BrN4O2S
SMILES
C1=COC(=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C13H9BrN4O2S/c14-12-4-3-11(21-12)9-6-10(17-16-9)13(19)18-15-7-8-2-1-5-20-8/h1-7H,(H,16,17)(H,18,19)/b15-7+
InChIKey
JYZLOUWGENTCRF-VIZOYTHASA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

363.96295 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.97023 167.3
[M+Na]+ 386.95217 180.7
[M-H]- 362.95567 180.1
[M+NH4]+ 381.99677 185.4
[M+K]+ 402.92611 170.2
[M+H-H2O]+ 346.96021 166.5
[M+HCOO]- 408.96115 188.9
[M+CH3COO]- 422.97680 182.2
[M+Na-2H]- 384.93762 169.7
[M]+ 363.96240 190.0
[M]- 363.96350 190.0
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.