CID 444167

4-hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid

Structural Information

Molecular Formula
C14H18N2O6
SMILES
C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)
InChIKey
XAYGJFACOIKJCT-UHFFFAOYSA-N
Compound name
6-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

310.1165 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12378 168.6
[M+Na]+ 333.10572 172.1
[M-H]- 309.10922 169.0
[M+NH4]+ 328.15032 180.4
[M+K]+ 349.07966 165.6
[M+H-H2O]+ 293.11376 166.0
[M+HCOO]- 355.11470 189.8
[M+CH3COO]- 369.13035 196.9
[M+Na-2H]- 331.09117 171.3
[M]+ 310.11595 168.1
[M]- 310.11705 168.1
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