CID 61402671

2-(1,4-diazepan-1-yl)pyridine-4-carboxylic acid dihydrochloride

Structural Information

Molecular Formula
C11H15N3O2
SMILES
C1CNCCN(C1)C2=NC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H15N3O2/c15-11(16)9-2-4-13-10(8-9)14-6-1-3-12-5-7-14/h2,4,8,12H,1,3,5-7H2,(H,15,16)
InChIKey
OHBQWMFGIJYOPD-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-1-yl)pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.11642 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.12370 147.9
[M+Na]+ 244.10564 151.5
[M-H]- 220.10914 148.4
[M+NH4]+ 239.15024 159.2
[M+K]+ 260.07958 152.5
[M+H-H2O]+ 204.11368 138.3
[M+HCOO]- 266.11462 161.3
[M+CH3COO]- 280.13027 156.9
[M+Na-2H]- 242.09109 151.5
[M]+ 221.11587 138.7
[M]- 221.11697 138.7
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.