CID 63383842

2-benzyl-5-bromo-1,3,4-thiadiazole

Structural Information

Molecular Formula
C9H7BrN2S
SMILES
C1=CC=C(C=C1)CC2=NN=C(S2)Br
InChI
InChI=1S/C9H7BrN2S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
QOXNROCBRTYLFA-UHFFFAOYSA-N
Compound name
2-benzyl-5-bromo-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

253.95132 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.95860 138.6
[M+Na]+ 276.94054 143.3
[M+NH4]+ 271.98514 144.5
[M+K]+ 292.91448 142.3
[M-H]- 252.94404 140.7
[M+Na-2H]- 274.92599 144.4
[M]+ 253.95077 139.2
[M]- 253.95187 139.2
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

patents stripe