CID 10756400

4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoic acid

Structural Information

Molecular Formula
C13H15NO7
SMILES
CC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)O)OC
InChI
InChI=1S/C13H15NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKey
VLJYMVZNVOAIHI-UHFFFAOYSA-N
Compound name
4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

297.08484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09212 162.7
[M+Na]+ 320.07406 168.7
[M-H]- 296.07756 165.1
[M+NH4]+ 315.11866 176.3
[M+K]+ 336.04800 163.9
[M+H-H2O]+ 280.08210 160.6
[M+HCOO]- 342.08304 184.9
[M+CH3COO]- 356.09869 195.5
[M+Na-2H]- 318.05951 165.6
[M]+ 297.08429 166.4
[M]- 297.08539 166.4
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

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