CID 2771662

3-amino-2-[(2-aminoethyl)amino]benzoic acid

Structural Information

Molecular Formula
C9H13N3O2
SMILES
C1=CC(=C(C(=C1)N)NCCN)C(=O)O
InChI
InChI=1S/C9H13N3O2/c10-4-5-12-8-6(9(13)14)2-1-3-7(8)11/h1-3,12H,4-5,10-11H2,(H,13,14)
InChIKey
SWSKNWWEQFLJIL-UHFFFAOYSA-N
Compound name
3-amino-2-(2-aminoethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.10805 141.5
[M+Na]+ 218.08999 147.7
[M-H]- 194.09349 143.2
[M+NH4]+ 213.13459 158.9
[M+K]+ 234.06393 145.1
[M+H-H2O]+ 178.09803 135.0
[M+HCOO]- 240.09897 165.9
[M+CH3COO]- 254.11462 189.3
[M+Na-2H]- 216.07544 145.2
[M]+ 195.10022 137.5
[M]- 195.10132 137.5
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.