CID 64625267

3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile

Structural Information

Molecular Formula
C9H4BrN3OS
SMILES
C1=CC(=CC(=C1)OC2=NN=C(S2)Br)C#N
InChI
InChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-2-6(4-7)5-11/h1-4H
InChIKey
BSFOGXFNEKFAMM-UHFFFAOYSA-N
Compound name
3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.92584 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.933116 142.7
[M+Na]+ 303.915058 158.8
[M-H]- 279.918564 148.2
[M+NH4]+ 298.959663 160.5
[M+K]+ 319.888998 147.0
[M+H-H2O]+ 263.923100 135.0
[M+HCOO]- 325.924041 159.0
[M+CH3COO]- 339.939691 156.6
[M+Na-2H]- 301.900506 147.7
[M]+ 280.92529142 157.8
[M]- 280.92638858 157.8
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.