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 156.7
[M+Na]+ 273.06682 165.1
[M-H]- 249.07032 158.5
[M+NH4]+ 268.11142 171.3
[M+K]+ 289.04076 162.0
[M+H-H2O]+ 233.07486 142.8
[M+HCOO]- 295.07580 170.2
[M+CH3COO]- 309.09145 202.4
[M+Na-2H]- 271.05227 158.9
[M]+ 250.07705 156.2
[M]- 250.07815 156.2
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.