CID 11173557

2-(2-formyl-4-nitrophenoxy)hexanoic acid

Structural Information

Molecular Formula
C13H15NO6
SMILES
CCCCC(C(=O)O)OC1=C(C=C(C=C1)[N+](=O)[O-])C=O
InChI
InChI=1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)
InChIKey
BQZBIATZHUXDFL-UHFFFAOYSA-N
Compound name
2-(2-formyl-4-nitrophenoxy)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

281.08994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.097216 161.1
[M+Na]+ 304.079158 166.5
[M-H]- 280.082664 163.2
[M+NH4]+ 299.123763 175.2
[M+K]+ 320.053098 160.9
[M+H-H2O]+ 264.087200 159.0
[M+HCOO]- 326.088141 183.1
[M+CH3COO]- 340.103791 192.1
[M+Na-2H]- 302.064606 164.2
[M]+ 281.08939142 163.0
[M]- 281.09048858 163.0
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

patents stripe