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]+ 221.128466 146.7
[M+Na]+ 243.110408 150.1
[M-H]- 219.113914 149.6
[M+NH4]+ 238.155013 160.0
[M+K]+ 259.084348 151.8
[M+H-H2O]+ 203.118450 138.3
[M+HCOO]- 265.119391 162.5
[M+CH3COO]- 279.135041 186.6
[M+Na-2H]- 241.095856 150.3
[M]+ 220.12064142 139.0
[M]- 220.12173858 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