CID 59191

5-thiocyanatopentyl nicotinate

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
C1=CC(=CN=C1)C(=O)OCCCCCSC#N
InChI
InChI=1S/C12H14N2O2S/c13-10-17-8-3-1-2-7-16-12(15)11-5-4-6-14-9-11/h4-6,9H,1-3,7-8H2
InChIKey
MIEUZIWGYDQEJP-UHFFFAOYSA-N
Compound name
5-thiocyanatopentyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 152.5
[M+Na]+ 273.06682 163.1
[M+NH4]+ 268.11142 156.4
[M+K]+ 289.04076 152.1
[M-H]- 249.07032 146.3
[M+Na-2H]- 271.05227 155.4
[M]+ 250.07705 151.7
[M]- 250.07815 151.7
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.