CID 2760420

3-(isothiocyanatomethyl)pyridine

Structural Information

Molecular Formula
C7H6N2S
SMILES
C1=CC(=CN=C1)CN=C=S
InChI
InChI=1S/C7H6N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4H,5H2
InChIKey
BDSYDRBQHFQOQG-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

51
Patents

150.02516 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.032436 126.9
[M+Na]+ 173.014378 135.8
[M-H]- 149.017884 130.9
[M+NH4]+ 168.058983 147.8
[M+K]+ 188.988318 132.9
[M+H-H2O]+ 133.022420 120.2
[M+HCOO]- 195.023361 148.4
[M+CH3COO]- 209.039011 176.8
[M+Na-2H]- 170.999826 133.5
[M]+ 150.02461142 128.3
[M]- 150.02570858 128.3
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