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]+ 279.13393 162.2
[M+Na]+ 301.11587 167.2
[M-H]- 277.11937 166.0
[M+NH4]+ 296.16047 175.3
[M+K]+ 317.08981 160.3
[M+H-H2O]+ 261.12391 159.1
[M+HCOO]- 323.12485 180.1
[M+CH3COO]- 337.14050 193.1
[M+Na-2H]- 299.10132 164.5
[M]+ 278.12610 157.5
[M]- 278.12720 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.