CID 6869534

302918-69-0

Structural Information

Molecular Formula
C15H10BrClN4OS
SMILES
C1=CC(=CC(=C1)Br)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl
InChI
InChI=1S/C15H10BrClN4OS/c16-10-3-1-2-9(6-10)8-18-21-15(22)12-7-11(19-20-12)13-4-5-14(17)23-13/h1-8H,(H,19,20)(H,21,22)/b18-8+
InChIKey
SSLDNVOWDWYVDJ-QGMBQPNBSA-N
Compound name
N-[(E)-(3-bromophenyl)methylideneamino]-5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.94473 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.952006 175.8
[M+Na]+ 430.933948 190.0
[M-H]- 406.937454 187.4
[M+NH4]+ 425.978553 192.8
[M+K]+ 446.907888 175.1
[M+H-H2O]+ 390.941990 174.4
[M+HCOO]- 452.942931 191.9
[M+CH3COO]- 466.958581 189.7
[M+Na-2H]- 428.919396 178.2
[M]+ 407.94418142 198.8
[M]- 407.94527858 198.8
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.