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]+ 254.95860 136.8
[M+Na]+ 276.94054 151.0
[M-H]- 252.94404 144.7
[M+NH4]+ 271.98514 158.0
[M+K]+ 292.91448 139.4
[M+H-H2O]+ 236.94858 136.9
[M+HCOO]- 298.94952 154.5
[M+CH3COO]- 312.96517 152.9
[M+Na-2H]- 274.92599 142.9
[M]+ 253.95077 157.7
[M]- 253.95187 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.