CID 2922148

4-(4-methylpiperidin-1-yl)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O4/c1-9-4-6-14(7-5-9)11-3-2-10(13(16)17)8-12(11)15(18)19/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKey
UMFDTTHDTBZAGN-UHFFFAOYSA-N
Compound name
4-(4-methylpiperidin-1-yl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

264.111 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 157.8
[M+Na]+ 287.10022 162.3
[M-H]- 263.10372 161.4
[M+NH4]+ 282.14482 171.2
[M+K]+ 303.07416 155.7
[M+H-H2O]+ 247.10826 154.6
[M+HCOO]- 309.10920 176.1
[M+CH3COO]- 323.12485 188.9
[M+Na-2H]- 285.08567 161.3
[M]+ 264.11045 152.4
[M]- 264.11155 152.4
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