CID 9556891

303107-00-8

Structural Information

Molecular Formula
C13H9ClN4OS2
SMILES
C1=CSC(=C1)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl
InChI
InChI=1S/C13H9ClN4OS2/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
HXAXVVSEVURBOE-VIZOYTHASA-N
Compound name
5-(5-chlorothiophen-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

335.99063 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99791 175.9
[M+Na]+ 358.97985 187.9
[M-H]- 334.98335 185.8
[M+NH4]+ 354.02445 194.0
[M+K]+ 374.95379 181.6
[M+H-H2O]+ 318.98789 170.0
[M+HCOO]- 380.98883 190.3
[M+CH3COO]- 395.00448 188.3
[M+Na-2H]- 356.96530 173.5
[M]+ 335.99008 181.8
[M]- 335.99118 181.8
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.