CID 1250441

Methyl-3-amino-4-(1-piperidinyl)benzoate

Structural Information

Molecular Formula
C13H18N2O2
SMILES
COC(=O)C1=CC(=C(C=C1)N2CCCCC2)N
InChI
InChI=1S/C13H18N2O2/c1-17-13(16)10-5-6-12(11(14)9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3
InChIKey
NQQHRVRQXJDWRF-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-piperidin-1-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

16
Patents

234.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 154.2
[M+Na]+ 257.126048 159.1
[M-H]- 233.129554 158.4
[M+NH4]+ 252.170653 169.8
[M+K]+ 273.099988 156.6
[M+H-H2O]+ 217.134090 146.0
[M+HCOO]- 279.135031 173.3
[M+CH3COO]- 293.150681 192.7
[M+Na-2H]- 255.111496 156.6
[M]+ 234.13628142 149.7
[M]- 234.13737858 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe