CID 6861317

478254-18-1

Structural Information

Molecular Formula
C17H16ClN5S
SMILES
CN(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H16ClN5S/c1-22(2)13-9-7-12(8-10-13)11-19-23-16(20-21-17(23)24)14-5-3-4-6-15(14)18/h3-11H,1-2H3,(H,21,24)/b19-11+
InChIKey
ZWLPAIPQGKSAAW-YBFXNURJSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.08148 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08876 182.0
[M+Na]+ 380.07070 197.1
[M+NH4]+ 375.11530 189.7
[M+K]+ 396.04464 188.2
[M-H]- 356.07420 188.1
[M+Na-2H]- 378.05615 191.6
[M]+ 357.08093 186.6
[M]- 357.08203 186.6
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.