CID 2771823

6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C15H21N3O4
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKey
PWYGTZUOLAGDNK-UHFFFAOYSA-N
Compound name
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

307.1532 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16048 172.9
[M+Na]+ 330.14242 177.6
[M-H]- 306.14592 173.6
[M+NH4]+ 325.18702 182.5
[M+K]+ 346.11636 175.4
[M+H-H2O]+ 290.15046 163.8
[M+HCOO]- 352.15140 184.7
[M+CH3COO]- 366.16705 201.0
[M+Na-2H]- 328.12787 174.5
[M]+ 307.15265 170.9
[M]- 307.15375 170.9
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