CID 9579196

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

Structural Information

Molecular Formula
C13H8ClN5S2
SMILES
C1=CC=C(C=C1)CN2C(=C(C=N2)C#N)/N=C\3/C(=NSS3)Cl
InChI
InChI=1S/C13H8ClN5S2/c14-11-13(20-21-18-11)17-12-10(6-15)7-16-19(12)8-9-4-2-1-3-5-9/h1-5,7H,8H2/b17-13-
InChIKey
XKWCMSIQRCBSKK-LGMDPLHJSA-N
Compound name
1-benzyl-5-[(Z)-(4-chlorodithiazol-5-ylidene)amino]pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.99097 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.99825 181.4
[M+Na]+ 355.98019 197.1
[M-H]- 331.98369 188.6
[M+NH4]+ 351.02479 195.8
[M+K]+ 371.95413 189.6
[M+H-H2O]+ 315.98823 166.8
[M+HCOO]- 377.98917 190.8
[M+CH3COO]- 392.00482 192.0
[M+Na-2H]- 353.96564 179.7
[M]+ 332.99042 182.8
[M]- 332.99152 182.8
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.