CID 4275355

355017-64-0

Structural Information

Molecular Formula
C12H15NO7
SMILES
COC1=C(C=C(C(=C1)CO)[N+](=O)[O-])OCCCC(=O)O
InChI
InChI=1S/C12H15NO7/c1-19-10-5-8(7-14)9(13(17)18)6-11(10)20-4-2-3-12(15)16/h5-6,14H,2-4,7H2,1H3,(H,15,16)
InChIKey
MYBBGZZXDFIZGU-UHFFFAOYSA-N
Compound name
4-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

285.08484 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.092116 159.7
[M+Na]+ 308.074058 165.7
[M-H]- 284.077564 160.8
[M+NH4]+ 303.118663 173.3
[M+K]+ 324.047998 160.3
[M+H-H2O]+ 268.082100 157.7
[M+HCOO]- 330.083041 181.5
[M+CH3COO]- 344.098691 190.1
[M+Na-2H]- 306.059506 163.8
[M]+ 285.08429142 162.5
[M]- 285.08538858 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