CID 9579202

5-[(z)-(4-chlorodithiazol-5-ylidene)amino]-1-(o-tolylmethyl)triazole-4-carbonitrile

Structural Information

Molecular Formula
C13H9ClN6S2
SMILES
CC1=CC=CC=C1CN2C(=C(N=N2)C#N)/N=C\3/C(=NSS3)Cl
InChI
InChI=1S/C13H9ClN6S2/c1-8-4-2-3-5-9(8)7-20-12(10(6-15)17-19-20)16-13-11(14)18-22-21-13/h2-5H,7H2,1H3/b16-13-
InChIKey
SNADDVDQYRSJAW-SSZFMOIBSA-N
Compound name
5-[(Z)-(4-chlorodithiazol-5-ylidene)amino]-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.00186 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00914 182.3
[M+Na]+ 370.99108 198.1
[M-H]- 346.99458 188.3
[M+NH4]+ 366.03568 194.9
[M+K]+ 386.96502 190.9
[M+H-H2O]+ 330.99912 167.1
[M+HCOO]- 393.00006 190.3
[M+CH3COO]- 407.01571 192.3
[M+Na-2H]- 368.97653 179.8
[M]+ 348.00131 184.1
[M]- 348.00241 184.1
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.