CID 5273654

Akos008905526

Structural Information

Molecular Formula
C9H8BrN3S
SMILES
C1=CC(=CC(=C1)Br)CSC2=NC=NN2
InChI
InChI=1S/C9H8BrN3S/c10-8-3-1-2-7(4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey
IRIQJPLAJNQBKL-UHFFFAOYSA-N
Compound name
5-[(3-bromophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.96222 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.96950 139.4
[M+Na]+ 291.95144 153.2
[M-H]- 267.95494 144.7
[M+NH4]+ 286.99604 158.1
[M+K]+ 307.92538 140.4
[M+H-H2O]+ 251.95948 139.1
[M+HCOO]- 313.96042 154.6
[M+CH3COO]- 327.97607 154.2
[M+Na-2H]- 289.93689 145.2
[M]+ 268.96167 159.0
[M]- 268.96277 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.