CID 83798696

5-(4-chloronaphthalen-1-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C12H8ClN3S
SMILES
C1=CC=C2C(=C1)C(=CC=C2Cl)C3=NC(=S)NN3
InChI
InChI=1S/C12H8ClN3S/c13-10-6-5-9(11-14-12(17)16-15-11)7-3-1-2-4-8(7)10/h1-6H,(H2,14,15,16,17)
InChIKey
UKPFKIXVDJWWSP-UHFFFAOYSA-N
Compound name
5-(4-chloronaphthalen-1-yl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.01276 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02004 154.1
[M+Na]+ 284.00198 171.1
[M+NH4]+ 279.04658 163.2
[M+K]+ 299.97592 162.1
[M-H]- 260.00548 157.4
[M+Na-2H]- 281.98743 162.4
[M]+ 261.01221 158.3
[M]- 261.01331 158.3
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.