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

literature stripe

Patent stripe

patents stripe