CID 22595055

141627-42-1

Structural Information

Molecular Formula
C20H19NO5
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H19NO5/c1-3-4-5-18-19(20(22)13-6-9-15(25-2)10-7-13)16-12-14(21(23)24)8-11-17(16)26-18/h6-12H,3-5H2,1-2H3
InChIKey
WYALRXZJYXWYGR-UHFFFAOYSA-N
Compound name
(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

353.1263 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.133576 184.5
[M+Na]+ 376.115518 191.8
[M-H]- 352.119024 193.4
[M+NH4]+ 371.160123 198.0
[M+K]+ 392.089458 185.1
[M+H-H2O]+ 336.123560 181.1
[M+HCOO]- 398.124501 208.3
[M+CH3COO]- 412.140151 209.6
[M+Na-2H]- 374.100966 188.9
[M]+ 353.12575142 190.1
[M]- 353.12684858 190.1
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

No patent data available for this compound.