CID 61402671

1955520-37-2

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]+ 222.123696 147.9
[M+Na]+ 244.105638 151.5
[M-H]- 220.109144 148.4
[M+NH4]+ 239.150243 159.2
[M+K]+ 260.079578 152.5
[M+H-H2O]+ 204.113680 138.3
[M+HCOO]- 266.114621 161.3
[M+CH3COO]- 280.130271 156.9
[M+Na-2H]- 242.091086 151.5
[M]+ 221.11587142 138.7
[M]- 221.11696858 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.