CID 2771843

502133-50-8

Structural Information

Molecular Formula
C16H23N3O4
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13-6-5-12(11-17-13)14(20)21/h5-6,11H,4,7-10H2,1-3H3,(H,20,21)
InChIKey
IEMWYVYZRRMOFM-UHFFFAOYSA-N
Compound name
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.16885 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.176126 171.9
[M+Na]+ 344.158068 175.1
[M-H]- 320.161574 173.9
[M+NH4]+ 339.202673 180.5
[M+K]+ 360.132008 178.1
[M+H-H2O]+ 304.166110 162.2
[M+HCOO]- 366.167051 183.4
[M+CH3COO]- 380.182701 204.3
[M+Na-2H]- 342.143516 173.0
[M]+ 321.16830142 167.3
[M]- 321.16939858 167.3
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.