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]+ 322.17613 171.9
[M+Na]+ 344.15807 175.1
[M-H]- 320.16157 173.9
[M+NH4]+ 339.20267 180.5
[M+K]+ 360.13201 178.1
[M+H-H2O]+ 304.16611 162.2
[M+HCOO]- 366.16705 183.4
[M+CH3COO]- 380.18270 204.3
[M+Na-2H]- 342.14352 173.0
[M]+ 321.16830 167.3
[M]- 321.16940 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.