CID 115354150

5-(6-bromonaphthalen-2-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C12H8BrN3S
SMILES
C1=CC2=C(C=CC(=C2)Br)C=C1C3=NC(=S)NN3
InChI
InChI=1S/C12H8BrN3S/c13-10-4-3-7-5-9(2-1-8(7)6-10)11-14-12(17)16-15-11/h1-6H,(H2,14,15,16,17)
InChIKey
HQGYXBDGTHSDFZ-UHFFFAOYSA-N
Compound name
5-(6-bromonaphthalen-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.96222 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.96950 148.7
[M+Na]+ 327.95144 164.8
[M-H]- 303.95494 154.4
[M+NH4]+ 322.99604 166.7
[M+K]+ 343.92538 149.6
[M+H-H2O]+ 287.95948 149.3
[M+HCOO]- 349.96042 162.9
[M+CH3COO]- 363.97607 163.3
[M+Na-2H]- 325.93689 155.1
[M]+ 304.96167 168.1
[M]- 304.96277 168.1
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.