CID 59191

101952-79-8

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]+ 251.084876 156.7
[M+Na]+ 273.066818 165.1
[M-H]- 249.070324 158.5
[M+NH4]+ 268.111423 171.3
[M+K]+ 289.040758 162.0
[M+H-H2O]+ 233.074860 142.8
[M+HCOO]- 295.075801 170.2
[M+CH3COO]- 309.091451 202.4
[M+Na-2H]- 271.052266 158.9
[M]+ 250.07705142 156.2
[M]- 250.07814858 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.