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

113
Patents

285.08484 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.09212 159.7
[M+Na]+ 308.07406 165.7
[M-H]- 284.07756 160.8
[M+NH4]+ 303.11866 173.3
[M+K]+ 324.04800 160.3
[M+H-H2O]+ 268.08210 157.7
[M+HCOO]- 330.08304 181.5
[M+CH3COO]- 344.09869 190.1
[M+Na-2H]- 306.05951 163.8
[M]+ 285.08429 162.5
[M]- 285.08539 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