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]+ 344.160476 180.7
[M+Na]+ 366.142418 185.4
[M-H]- 342.145924 184.8
[M+NH4]+ 361.187023 190.2
[M+K]+ 382.116358 181.8
[M+H-H2O]+ 326.150460 170.3
[M+HCOO]- 388.151401 195.1
[M+CH3COO]- 402.167051 207.2
[M+Na-2H]- 364.127866 178.7
[M]+ 343.15265142 178.7
[M]- 343.15374858 178.7
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

No patent data available for this compound.