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 152.8
[M+Na]+ 284.00198 166.6
[M-H]- 260.00548 155.4
[M+NH4]+ 279.04658 169.2
[M+K]+ 299.97592 157.4
[M+H-H2O]+ 244.01002 146.3
[M+HCOO]- 306.01096 163.7
[M+CH3COO]- 320.02661 165.1
[M+Na-2H]- 281.98743 156.5
[M]+ 261.01221 155.1
[M]- 261.01331 155.1
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.