CID 59174

6-hydroxyhexyl nicotinate

Structural Information

Molecular Formula
C12H17NO3
SMILES
C1=CC(=CN=C1)C(=O)OCCCCCCO
InChI
InChI=1S/C12H17NO3/c14-8-3-1-2-4-9-16-12(15)11-6-5-7-13-10-11/h5-7,10,14H,1-4,8-9H2
InChIKey
HRRFQOPYFCYNRN-UHFFFAOYSA-N
Compound name
6-hydroxyhexyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.12085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 151.4
[M+Na]+ 246.11007 157.0
[M-H]- 222.11357 151.5
[M+NH4]+ 241.15467 167.4
[M+K]+ 262.08401 154.8
[M+H-H2O]+ 206.11811 144.0
[M+HCOO]- 268.11905 172.0
[M+CH3COO]- 282.13470 185.7
[M+Na-2H]- 244.09552 156.3
[M]+ 223.12030 153.9
[M]- 223.12140 153.9
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.