CID 456208

5-(4-carbamimidoylphenoxy)pentanoic acid

Structural Information

Molecular Formula
C12H16N2O3
SMILES
C1=CC(=CC=C1C(=N)N)OCCCCC(=O)O
InChI
InChI=1S/C12H16N2O3/c13-12(14)9-4-6-10(7-5-9)17-8-2-1-3-11(15)16/h4-7H,1-3,8H2,(H3,13,14)(H,15,16)
InChIKey
KCOOTKKAGKEZKF-UHFFFAOYSA-N
Compound name
5-(4-carbamimidoylphenoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

236.11609 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 153.7
[M+Na]+ 259.10531 158.3
[M-H]- 235.10881 155.0
[M+NH4]+ 254.14991 169.5
[M+K]+ 275.07925 155.8
[M+H-H2O]+ 219.11335 146.7
[M+HCOO]- 281.11429 176.1
[M+CH3COO]- 295.12994 194.6
[M+Na-2H]- 257.09076 156.1
[M]+ 236.11554 152.2
[M]- 236.11664 152.2
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.