CID 11473234

(2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

Structural Information

Molecular Formula
C19H17NO5
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
InChIKey
ZJZKLBXEGZKOBW-UHFFFAOYSA-N
Compound name
(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

276
Patents

339.1107 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.117976 179.0
[M+Na]+ 362.099918 186.3
[M-H]- 338.103424 186.8
[M+NH4]+ 357.144523 192.4
[M+K]+ 378.073858 179.0
[M+H-H2O]+ 322.107960 176.1
[M+HCOO]- 384.108901 201.7
[M+CH3COO]- 398.124551 204.1
[M+Na-2H]- 360.085366 183.7
[M]+ 339.11015142 182.6
[M]- 339.11124858 182.6
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