CID 5276870

2-(3-aminopropylamino)benzoic acid

Structural Information

Molecular Formula
C10H14N2O2
SMILES
C1=CC=C(C(=C1)C(=O)O)NCCCN
InChI
InChI=1S/C10H14N2O2/c11-6-3-7-12-9-5-2-1-4-8(9)10(13)14/h1-2,4-5,12H,3,6-7,11H2,(H,13,14)
InChIKey
DAXJONLGIRNXHS-UHFFFAOYSA-N
Compound name
2-(3-aminopropylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

194.10553 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.11281 142.4
[M+Na]+ 217.09475 148.0
[M-H]- 193.09825 144.1
[M+NH4]+ 212.13935 160.2
[M+K]+ 233.06869 145.5
[M+H-H2O]+ 177.10279 135.9
[M+HCOO]- 239.10373 166.1
[M+CH3COO]- 253.11938 186.3
[M+Na-2H]- 215.08020 147.1
[M]+ 194.10498 140.1
[M]- 194.10608 140.1
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.