CID 300505

2-(4-methylpiperazine-1-carbonyl)benzoic acid

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CN1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H16N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKey
ZAFOSGZICIJIGO-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazine-1-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

248.11609 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 156.3
[M+Na]+ 271.105308 161.6
[M-H]- 247.108814 158.4
[M+NH4]+ 266.149913 169.7
[M+K]+ 287.079248 158.9
[M+H-H2O]+ 231.113350 147.9
[M+HCOO]- 293.114291 171.6
[M+CH3COO]- 307.129941 190.9
[M+Na-2H]- 269.090756 157.8
[M]+ 248.11554142 152.3
[M]- 248.11663858 152.3
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