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]+ 165.048096 130.7
[M+Na]+ 187.030038 141.0
[M-H]- 163.033544 135.3
[M+NH4]+ 182.074643 151.7
[M+K]+ 203.003978 137.7
[M+H-H2O]+ 147.038080 124.3
[M+HCOO]- 209.039021 151.8
[M+CH3COO]- 223.054671 182.0
[M+Na-2H]- 185.015486 135.4
[M]+ 164.04027142 133.3
[M]- 164.04136858 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