CID 719022

302804-67-7

Structural Information

Molecular Formula
C9H8BrN3S
SMILES
C1=CC(=CC=C1CSC2=NC=NN2)Br
InChI
InChI=1S/C9H8BrN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey
MFKCRIBACYXHRI-UHFFFAOYSA-N
Compound name
5-[(4-bromophenyl)methylsulfanyl]-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

2
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

patents stripe