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

21
Patents

281.08994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 161.1
[M+Na]+ 304.07916 166.5
[M-H]- 280.08266 163.2
[M+NH4]+ 299.12376 175.2
[M+K]+ 320.05310 160.9
[M+H-H2O]+ 264.08720 159.0
[M+HCOO]- 326.08814 183.1
[M+CH3COO]- 340.10379 192.1
[M+Na-2H]- 302.06461 164.2
[M]+ 281.08939 163.0
[M]- 281.09049 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