CID 18525851

2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridine-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

307.1532 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.160476 172.9
[M+Na]+ 330.142418 177.6
[M-H]- 306.145924 173.6
[M+NH4]+ 325.187023 182.5
[M+K]+ 346.116358 175.4
[M+H-H2O]+ 290.150460 163.8
[M+HCOO]- 352.151401 184.7
[M+CH3COO]- 366.167051 201.0
[M+Na-2H]- 328.127866 174.5
[M]+ 307.15265142 170.9
[M]- 307.15374858 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