CID 3437287

175281-76-2

Structural Information

Molecular Formula
C13H17NO7
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)O)OC)O
InChI
InChI=1S/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKey
DUIJUTBRRZCWRD-UHFFFAOYSA-N
Compound name
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

265
Patents

299.1005 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10778 164.0
[M+Na]+ 322.08972 169.3
[M-H]- 298.09322 165.0
[M+NH4]+ 317.13432 176.9
[M+K]+ 338.06366 164.3
[M+H-H2O]+ 282.09776 162.0
[M+HCOO]- 344.09870 184.5
[M+CH3COO]- 358.11435 193.9
[M+Na-2H]- 320.07517 166.4
[M]+ 299.09995 166.6
[M]- 299.10105 166.6
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