CID 10779315

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

Structural Information

Molecular Formula
C12H13NO7
SMILES
COC1=C(C=C(C(=C1)C=O)[N+](=O)[O-])OCCCC(=O)O
InChI
InChI=1S/C12H13NO7/c1-19-10-5-8(7-14)9(13(17)18)6-11(10)20-4-2-3-12(15)16/h5-7H,2-4H2,1H3,(H,15,16)
InChIKey
HUWJSTCEZBSJIZ-UHFFFAOYSA-N
Compound name
4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

283.0692 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07648 158.5
[M+Na]+ 306.05842 165.2
[M-H]- 282.06192 161.0
[M+NH4]+ 301.10302 172.7
[M+K]+ 322.03236 160.0
[M+H-H2O]+ 266.06646 156.3
[M+HCOO]- 328.06740 181.9
[M+CH3COO]- 342.08305 191.7
[M+Na-2H]- 304.04387 163.0
[M]+ 283.06865 162.5
[M]- 283.06975 162.5
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