CID 45156791

3-isothiocyanato-2,6-dimethyl-pyridine

Structural Information

Molecular Formula
C8H8N2S
SMILES
CC1=NC(=C(C=C1)N=C=S)C
InChI
InChI=1S/C8H8N2S/c1-6-3-4-8(9-5-11)7(2)10-6/h3-4H,1-2H3
InChIKey
JFFWDTFSNPVLLS-UHFFFAOYSA-N
Compound name
3-isothiocyanato-2,6-dimethylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

164.04082 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04810 130.7
[M+Na]+ 187.03004 141.0
[M-H]- 163.03354 135.3
[M+NH4]+ 182.07464 151.7
[M+K]+ 203.00398 137.7
[M+H-H2O]+ 147.03808 124.3
[M+HCOO]- 209.03902 151.8
[M+CH3COO]- 223.05467 182.0
[M+Na-2H]- 185.01549 135.4
[M]+ 164.04027 133.3
[M]- 164.04137 133.3
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