CID 59190

101952-78-7

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
C1=CC(=CN=C1)C(=O)OCCCCCCSC#N
InChI
InChI=1S/C13H16N2O2S/c14-11-18-9-4-2-1-3-8-17-13(16)12-6-5-7-15-10-12/h5-7,10H,1-4,8-9H2
InChIKey
IESWZNJPBAPLIE-UHFFFAOYSA-N
Compound name
6-thiocyanatohexyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09326 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.100536 160.4
[M+Na]+ 287.082478 168.4
[M-H]- 263.085984 162.0
[M+NH4]+ 282.127083 174.6
[M+K]+ 303.056418 165.1
[M+H-H2O]+ 247.090520 146.4
[M+HCOO]- 309.091461 173.7
[M+CH3COO]- 323.107111 205.1
[M+Na-2H]- 285.067926 162.2
[M]+ 264.09271142 160.2
[M]- 264.09380858 160.2
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

No patent data available for this compound.