CID 19827293

127800-66-2

Structural Information

Molecular Formula
C7H8BrNS
SMILES
CCSC1=NC=C(C=C1)Br
InChI
InChI=1S/C7H8BrNS/c1-2-10-7-4-3-6(8)5-9-7/h3-5H,2H2,1H3
InChIKey
LOZFITIIRWTYPM-UHFFFAOYSA-N
Compound name
5-bromo-2-ethylsulfanylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

216.95609 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.963366 126.5
[M+Na]+ 239.945308 139.8
[M-H]- 215.948814 132.4
[M+NH4]+ 234.989913 148.7
[M+K]+ 255.919248 128.3
[M+H-H2O]+ 199.953350 127.2
[M+HCOO]- 261.954291 143.4
[M+CH3COO]- 275.969941 183.5
[M+Na-2H]- 237.930756 133.8
[M]+ 216.95554142 147.5
[M]- 216.95663858 147.5
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

patents stripe