CID 135558251

478254-33-0

Structural Information

Molecular Formula
C17H12ClN5S
SMILES
C1=CC=C2C(=C1)C(=CN2)/C=N/N3C(=NNC3=S)C4=CC=CC=C4Cl
InChI
InChI=1S/C17H12ClN5S/c18-14-7-3-1-6-13(14)16-21-22-17(24)23(16)20-10-11-9-19-15-8-4-2-5-12(11)15/h1-10,19H,(H,22,24)/b20-10+
InChIKey
TUMVEKIFKXALBN-KEBDBYFISA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0502 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.05748 180.3
[M+Na]+ 376.03942 194.0
[M-H]- 352.04292 186.7
[M+NH4]+ 371.08402 193.7
[M+K]+ 392.01336 184.0
[M+H-H2O]+ 336.04746 171.9
[M+HCOO]- 398.04840 193.2
[M+CH3COO]- 412.06405 191.4
[M+Na-2H]- 374.02487 181.0
[M]+ 353.04965 184.3
[M]- 353.05075 184.3
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.