CID 138689724

3-pyridinecarboxylic acid, 6-[1-[(1,1-dimethylethoxy)carbonyl]-3-azetidinyl]-

Structural Information

Molecular Formula
C14H18N2O4
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-7-10(8-16)11-5-4-9(6-15-11)12(17)18/h4-6,10H,7-8H2,1-3H3,(H,17,18)
InChIKey
ULRCGORBAHMNHM-UHFFFAOYSA-N
Compound name
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

278.12665 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.133926 165.3
[M+Na]+ 301.115868 170.1
[M-H]- 277.119374 167.7
[M+NH4]+ 296.160473 171.5
[M+K]+ 317.089808 171.8
[M+H-H2O]+ 261.123910 152.1
[M+HCOO]- 323.124851 179.8
[M+CH3COO]- 337.140501 199.3
[M+Na-2H]- 299.101316 166.8
[M]+ 278.12610142 174.7
[M]- 278.12719858 174.7
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