CID 5276872

Methyl 2-(3-aminopropylamino)benzoate

Structural Information

Molecular Formula
C11H16N2O2
SMILES
COC(=O)C1=CC=CC=C1NCCCN
InChI
InChI=1S/C11H16N2O2/c1-15-11(14)9-5-2-3-6-10(9)13-8-4-7-12/h2-3,5-6,13H,4,7-8,12H2,1H3
InChIKey
RDMALCHEXCHGHS-UHFFFAOYSA-N
Compound name
methyl 2-(3-aminopropylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

208.12119 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.12847 146.9
[M+Na]+ 231.11041 152.6
[M-H]- 207.11391 149.9
[M+NH4]+ 226.15501 165.0
[M+K]+ 247.08435 150.7
[M+H-H2O]+ 191.11845 140.0
[M+HCOO]- 253.11939 171.9
[M+CH3COO]- 267.13504 191.1
[M+Na-2H]- 229.09586 151.6
[M]+ 208.12064 146.8
[M]- 208.12174 146.8
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.