CID 12868088

2-chloro-3-isothiocyanatopyridine

Structural Information

Molecular Formula
C6H3ClN2S
SMILES
C1=CC(=C(N=C1)Cl)N=C=S
InChI
InChI=1S/C6H3ClN2S/c7-6-5(9-4-10)2-1-3-8-6/h1-3H
InChIKey
JEFYJJWYKOFTHN-UHFFFAOYSA-N
Compound name
2-chloro-3-isothiocyanatopyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

169.97055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.97783 128.5
[M+Na]+ 192.95977 139.3
[M-H]- 168.96327 132.9
[M+NH4]+ 188.00437 149.7
[M+K]+ 208.93371 134.9
[M+H-H2O]+ 152.96781 123.1
[M+HCOO]- 214.96875 145.7
[M+CH3COO]- 228.98440 178.7
[M+Na-2H]- 190.94522 134.5
[M]+ 169.97000 131.7
[M]- 169.97110 131.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe