CID 15133746

5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole

Structural Information

Molecular Formula
C9H7BrN2S
SMILES
C1=CC=C(C=C1)C2=NSC(=N2)CBr
InChI
InChI=1S/C9H7BrN2S/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
NBUAKQXELSGMIF-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.95132 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.958596 136.8
[M+Na]+ 276.940538 151.0
[M-H]- 252.944044 144.7
[M+NH4]+ 271.985143 158.0
[M+K]+ 292.914478 139.4
[M+H-H2O]+ 236.948580 136.9
[M+HCOO]- 298.949521 154.5
[M+CH3COO]- 312.965171 152.9
[M+Na-2H]- 274.925986 142.9
[M]+ 253.95077142 157.7
[M]- 253.95186858 157.7
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.