CID 9579195

5-[(z)-(4-chlorodithiazol-5-ylidene)amino]-1-phenyl-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C12H6ClN5S2
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C#N)/N=C\3/C(=NSS3)Cl
InChI
InChI=1S/C12H6ClN5S2/c13-10-12(19-20-17-10)16-11-8(6-14)7-15-18(11)9-4-2-1-3-5-9/h1-5,7H/b16-12-
InChIKey
FCUMIXQFQWWDBR-VBKFSLOCSA-N
Compound name
5-[(Z)-(4-chlorodithiazol-5-ylidene)amino]-1-phenylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.9753 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.98258 178.0
[M+Na]+ 341.96452 194.1
[M-H]- 317.96802 185.4
[M+NH4]+ 337.00912 192.8
[M+K]+ 357.93846 186.8
[M+H-H2O]+ 301.97256 163.5
[M+HCOO]- 363.97350 187.6
[M+CH3COO]- 377.98915 188.9
[M+Na-2H]- 339.94997 176.6
[M]+ 318.97475 179.1
[M]- 318.97585 179.1
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.