CID 6869559

303104-93-0

Structural Information

Molecular Formula
C14H10BrN5OS
SMILES
C1=CN=CC=C1/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br
InChI
InChI=1S/C14H10BrN5OS/c15-13-2-1-12(22-13)10-7-11(19-18-10)14(21)20-17-8-9-3-5-16-6-4-9/h1-8H,(H,18,19)(H,20,21)/b17-8+
InChIKey
UWFAKKVYFHOSPP-CAOOACKPSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

374.97894 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.98622 165.4
[M+Na]+ 397.96816 178.5
[M-H]- 373.97166 175.8
[M+NH4]+ 393.01276 181.3
[M+K]+ 413.94210 165.2
[M+H-H2O]+ 357.97620 163.3
[M+HCOO]- 419.97714 185.3
[M+CH3COO]- 433.99279 179.3
[M+Na-2H]- 395.95361 169.6
[M]+ 374.97839 186.4
[M]- 374.97949 186.4
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.