CID 16775581

6-(azepan-1-yl)pyridine-3-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CCCN(CC1)C2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H16N2O2/c15-12(16)10-5-6-11(13-9-10)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,15,16)
InChIKey
XBMNSFACTKHIEP-UHFFFAOYSA-N
Compound name
6-(azepan-1-yl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

220.12119 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 146.7
[M+Na]+ 243.11041 150.1
[M-H]- 219.11391 149.6
[M+NH4]+ 238.15501 160.0
[M+K]+ 259.08435 151.8
[M+H-H2O]+ 203.11845 138.3
[M+HCOO]- 265.11939 162.5
[M+CH3COO]- 279.13504 186.6
[M+Na-2H]- 241.09586 150.3
[M]+ 220.12064 139.0
[M]- 220.12174 139.0
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

patents stripe