CID 554215

2-amino-5-(4-bromophenyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C8H6BrN3S
SMILES
C1=CC(=CC=C1C2=NN=C(S2)N)Br
InChI
InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
KNFZBJVESBZZMI-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

69
Patents

254.94658 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.95386 136.1
[M+Na]+ 277.93580 150.5
[M-H]- 253.93930 143.8
[M+NH4]+ 272.98040 156.8
[M+K]+ 293.90974 138.0
[M+H-H2O]+ 237.94384 135.6
[M+HCOO]- 299.94478 154.3
[M+CH3COO]- 313.96043 152.0
[M+Na-2H]- 275.92125 141.7
[M]+ 254.94603 155.4
[M]- 254.94713 155.4
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