CID 5747977

Butyl 3,4-dihydroxy-5-nitro-alpha-oxobenzeneacetate

Structural Information

Molecular Formula
C12H13NO7
SMILES
CCCCOC(=O)C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H13NO7/c1-2-3-4-20-12(17)10(15)7-5-8(13(18)19)11(16)9(14)6-7/h5-6,14,16H,2-4H2,1H3
InChIKey
AIOREHSQHZGAEV-UHFFFAOYSA-N
Compound name
butyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

283.0692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07648 158.1
[M+Na]+ 306.05842 164.2
[M-H]- 282.06192 159.4
[M+NH4]+ 301.10302 171.7
[M+K]+ 322.03236 158.8
[M+H-H2O]+ 266.06646 156.4
[M+HCOO]- 328.06740 179.2
[M+CH3COO]- 342.08305 189.3
[M+Na-2H]- 304.04387 161.1
[M]+ 283.06865 159.6
[M]- 283.06975 159.6
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