CID 2943406

78243-27-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

264.111 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.118276 157.8
[M+Na]+ 287.100218 162.3
[M-H]- 263.103724 161.4
[M+NH4]+ 282.144823 171.2
[M+K]+ 303.074158 155.7
[M+H-H2O]+ 247.108260 154.6
[M+HCOO]- 309.109201 176.1
[M+CH3COO]- 323.124851 188.9
[M+Na-2H]- 285.085666 161.3
[M]+ 264.11045142 152.4
[M]- 264.11154858 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