CID 6861319

478254-32-9

Structural Information

Molecular Formula
C14H12ClN5S
SMILES
CN1C=CC=C1/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C14H12ClN5S/c1-19-8-4-5-10(19)9-16-20-13(17-18-14(20)21)11-6-2-3-7-12(11)15/h2-9H,1H3,(H,18,21)/b16-9+
InChIKey
XJUAKQOHYIUIPA-CXUHLZMHSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0502 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05748 171.8
[M+Na]+ 340.03942 185.7
[M-H]- 316.04292 178.8
[M+NH4]+ 335.08402 186.5
[M+K]+ 356.01336 177.5
[M+H-H2O]+ 300.04746 163.0
[M+HCOO]- 362.04840 187.1
[M+CH3COO]- 376.06405 184.1
[M+Na-2H]- 338.02487 171.1
[M]+ 317.04965 177.2
[M]- 317.05075 177.2
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.