CID 130049120

2-bromo-4-isothiocyanatopyridine

Structural Information

Molecular Formula
C6H3BrN2S
SMILES
C1=CN=C(C=C1N=C=S)Br
InChI
InChI=1S/C6H3BrN2S/c7-6-3-5(9-4-10)1-2-8-6/h1-3H
InChIKey
STHUUINOPYKZLJ-UHFFFAOYSA-N
Compound name
2-bromo-4-isothiocyanatopyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.92003 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.927306 123.0
[M+Na]+ 236.909248 136.8
[M-H]- 212.912754 130.2
[M+NH4]+ 231.953853 145.4
[M+K]+ 252.883188 124.8
[M+H-H2O]+ 196.917290 122.9
[M+HCOO]- 258.918231 142.8
[M+CH3COO]- 272.933881 185.3
[M+Na-2H]- 234.894696 131.6
[M]+ 213.91948142 143.2
[M]- 213.92057858 143.2
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