CID 6452177

4,5,6-triethoxy-7-nitrophthalide

Structural Information

Molecular Formula
C14H17NO7
SMILES
CCOC1=C(C(=C(C2=C1COC2=O)[N+](=O)[O-])OCC)OCC
InChI
InChI=1S/C14H17NO7/c1-4-19-11-8-7-22-14(16)9(8)10(15(17)18)12(20-5-2)13(11)21-6-3/h4-7H2,1-3H3
InChIKey
FTLVJOVZLDLKLZ-UHFFFAOYSA-N
Compound name
4,5,6-triethoxy-7-nitro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

311.1005 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10778 167.9
[M+Na]+ 334.08972 175.8
[M-H]- 310.09322 173.6
[M+NH4]+ 329.13432 183.8
[M+K]+ 350.06366 171.7
[M+H-H2O]+ 294.09776 166.6
[M+HCOO]- 356.09870 191.0
[M+CH3COO]- 370.11435 201.2
[M+Na-2H]- 332.07517 173.2
[M]+ 311.09995 175.2
[M]- 311.10105 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe