CID 119031960

3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CN1C=C(C(=N1)C2CCCN(C2)C(=O)OCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H21N3O4/c1-20-11-15(17(22)23)16(19-20)14-8-5-9-21(10-14)18(24)25-12-13-6-3-2-4-7-13/h2-4,6-7,11,14H,5,8-10,12H2,1H3,(H,22,23)
InChIKey
SGANCOBZEIXPKJ-UHFFFAOYSA-N
Compound name
1-methyl-3-(1-phenylmethoxycarbonylpiperidin-3-yl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1532 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 181.3
[M+Na]+ 366.14242 191.9
[M+NH4]+ 361.18702 186.0
[M+K]+ 382.11636 189.2
[M-H]- 342.14592 182.8
[M+Na-2H]- 364.12787 186.2
[M]+ 343.15265 182.8
[M]- 343.15375 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.