CID 2879765

3-nitro-4-(piperidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H14N2O4
SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O4/c15-12(16)9-4-5-10(11(8-9)14(17)18)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
YVODCTHEVCBRCV-UHFFFAOYSA-N
Compound name
3-nitro-4-piperidin-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

250.09535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10263 153.3
[M+Na]+ 273.08457 157.4
[M-H]- 249.08807 156.8
[M+NH4]+ 268.12917 166.9
[M+K]+ 289.05851 150.9
[M+H-H2O]+ 233.09261 150.1
[M+HCOO]- 295.09355 172.0
[M+CH3COO]- 309.10920 184.7
[M+Na-2H]- 271.07002 158.0
[M]+ 250.09480 147.2
[M]- 250.09590 147.2
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