CID 57476550

2-bromo-6-isothiocyanatopyridine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

213.92003 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.92731 123.0
[M+Na]+ 236.90925 136.8
[M-H]- 212.91275 130.2
[M+NH4]+ 231.95385 145.4
[M+K]+ 252.88319 124.8
[M+H-H2O]+ 196.91729 122.9
[M+HCOO]- 258.91823 142.8
[M+CH3COO]- 272.93388 185.3
[M+Na-2H]- 234.89470 131.6
[M]+ 213.91948 143.2
[M]- 213.92058 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