CID 63383726

2-bromo-5-(oxan-4-yl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C7H9BrN2OS
SMILES
C1COCCC1C2=NN=C(S2)Br
InChI
InChI=1S/C7H9BrN2OS/c8-7-10-9-6(12-7)5-1-3-11-4-2-5/h5H,1-4H2
InChIKey
OJBZZQGPZIRQEX-UHFFFAOYSA-N
Compound name
2-bromo-5-(oxan-4-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.9619 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.96918 137.1
[M+Na]+ 270.95112 149.1
[M-H]- 246.95462 144.7
[M+NH4]+ 265.99572 156.9
[M+K]+ 286.92506 139.8
[M+H-H2O]+ 230.95916 137.3
[M+HCOO]- 292.96010 150.8
[M+CH3COO]- 306.97575 152.2
[M+Na-2H]- 268.93657 141.9
[M]+ 247.96135 155.1
[M]- 247.96245 155.1
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.