CID 154726244

2-(1-(tert-butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)benzoic acid

Structural Information

Molecular Formula
C17H21NO4
SMILES
CC(C)(C)OC(=O)N1CCC(=CC1)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20/h4-8H,9-11H2,1-3H3,(H,19,20)
InChIKey
QUMQZLAMBHRRLG-UHFFFAOYSA-N
Compound name
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.7
[M+Na]+ 326.13628 175.7
[M-H]- 302.13978 174.3
[M+NH4]+ 321.18088 183.5
[M+K]+ 342.11022 173.4
[M+H-H2O]+ 286.14432 163.1
[M+HCOO]- 348.14526 186.1
[M+CH3COO]- 362.16091 200.9
[M+Na-2H]- 324.12173 172.2
[M]+ 303.14651 169.9
[M]- 303.14761 169.9
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

No patent data available for this compound.