CID 85742095

2-amino-3-(3,5-diaminophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H13N3O2
SMILES
C1=C(C=C(C=C1N)N)CC(C(=O)O)N
InChI
InChI=1S/C9H13N3O2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,10-12H2,(H,13,14)
InChIKey
ZQYLZRZOVQVWSK-UHFFFAOYSA-N
Compound name
2-amino-3-(3,5-diaminophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.10077 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.108046 142.9
[M+Na]+ 218.089988 148.8
[M-H]- 194.093494 144.2
[M+NH4]+ 213.134593 159.9
[M+K]+ 234.063928 146.5
[M+H-H2O]+ 178.098030 136.4
[M+HCOO]- 240.098971 165.6
[M+CH3COO]- 254.114621 189.8
[M+Na-2H]- 216.075436 144.2
[M]+ 195.10022142 137.2
[M]- 195.10131858 137.2
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.