CID 64624880

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

Structural Information

Molecular Formula
C9H4BrN3OS
SMILES
C1=CC(=CC=C1C#N)OC2=NN=C(S2)Br
InChI
InChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-6(5-11)2-4-7/h1-4H
InChIKey
AUPNVWLXHTULJZ-UHFFFAOYSA-N
Compound name
4-[(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]+ 281.93312 142.7
[M+Na]+ 303.91506 158.8
[M-H]- 279.91856 148.2
[M+NH4]+ 298.95966 160.5
[M+K]+ 319.88900 147.0
[M+H-H2O]+ 263.92310 135.0
[M+HCOO]- 325.92404 159.0
[M+CH3COO]- 339.93969 156.6
[M+Na-2H]- 301.90051 147.7
[M]+ 280.92529 157.8
[M]- 280.92639 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.