CID 3788215

4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C14H18N2O4
SMILES
CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])C
InChI
InChI=1S/C14H18N2O4/c1-9-5-10(2)8-15(7-9)12-4-3-11(14(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)
InChIKey
SZOJBAZUEAQOBX-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.12665 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.133926 162.2
[M+Na]+ 301.115868 167.2
[M-H]- 277.119374 166.0
[M+NH4]+ 296.160473 175.3
[M+K]+ 317.089808 160.3
[M+H-H2O]+ 261.123910 159.1
[M+HCOO]- 323.124851 180.1
[M+CH3COO]- 337.140501 193.1
[M+Na-2H]- 299.101316 164.5
[M]+ 278.12610142 157.5
[M]- 278.12719858 157.5
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.