CID 3050707

66933-10-6

Structural Information

Molecular Formula
C18H17NO5
SMILES
CCCCOC1=CN=C(C=C1)C(=O)OC2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C18H17NO5/c1-2-3-10-22-12-8-9-15(19-11-12)17(21)24-18-14-7-5-4-6-13(14)16(20)23-18/h4-9,11,18H,2-3,10H2,1H3
InChIKey
NBNAQXGFCRBIEQ-UHFFFAOYSA-N
Compound name
(3-oxo-1H-2-benzofuran-1-yl) 5-butoxypyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1107 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11798 174.2
[M+Na]+ 350.09992 181.9
[M-H]- 326.10342 181.2
[M+NH4]+ 345.14452 188.1
[M+K]+ 366.07386 180.0
[M+H-H2O]+ 310.10796 165.9
[M+HCOO]- 372.10890 194.4
[M+CH3COO]- 386.12455 207.1
[M+Na-2H]- 348.08537 177.1
[M]+ 327.11015 180.0
[M]- 327.11125 180.0
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