CID 5747978

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

Structural Information

Molecular Formula
C14H17NO7
SMILES
CCCCCCOC(=O)C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H17NO7/c1-2-3-4-5-6-22-14(19)12(17)9-7-10(15(20)21)13(18)11(16)8-9/h7-8,16,18H,2-6H2,1H3
InChIKey
UTGFDKXCQRIQLP-UHFFFAOYSA-N
Compound name
hexyl 2-(3,4-dihydroxy-5-nitrophenyl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

311.1005 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10778 167.7
[M+Na]+ 334.08972 173.0
[M-H]- 310.09322 168.6
[M+NH4]+ 329.13432 180.1
[M+K]+ 350.06366 167.1
[M+H-H2O]+ 294.09776 165.7
[M+HCOO]- 356.09870 188.1
[M+CH3COO]- 370.11435 195.3
[M+Na-2H]- 332.07517 169.6
[M]+ 311.09995 169.9
[M]- 311.10105 169.9
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