CID 63383843

2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole

Structural Information

Molecular Formula
C9H6BrClN2S
SMILES
C1=CC(=CC=C1CC2=NN=C(S2)Br)Cl
InChI
InChI=1S/C9H6BrClN2S/c10-9-13-12-8(14-9)5-6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKey
VCFJIQZDRWJWAX-UHFFFAOYSA-N
Compound name
2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.91235 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.91963 141.9
[M+Na]+ 310.90157 157.8
[M-H]- 286.90507 150.0
[M+NH4]+ 305.94617 162.9
[M+K]+ 326.87551 144.3
[M+H-H2O]+ 270.90961 142.5
[M+HCOO]- 332.91055 155.1
[M+CH3COO]- 346.92620 157.9
[M+Na-2H]- 308.88702 147.1
[M]+ 287.91180 164.8
[M]- 287.91290 164.8
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.