CID 456208

5-(4-amidinophenoxy)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

28
Patents

236.11609 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 153.7
[M+Na]+ 259.105308 158.3
[M-H]- 235.108814 155.0
[M+NH4]+ 254.149913 169.5
[M+K]+ 275.079248 155.8
[M+H-H2O]+ 219.113350 146.7
[M+HCOO]- 281.114291 176.1
[M+CH3COO]- 295.129941 194.6
[M+Na-2H]- 257.090756 156.1
[M]+ 236.11554142 152.2
[M]- 236.11663858 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

literature stripe

Patent stripe

patents stripe