CID 10209258

141645-23-0

Structural Information

Molecular Formula
C30H40N2O5
SMILES
CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC
InChI
InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
InChIKey
YIYARJKYRBMMJG-UHFFFAOYSA-N
Compound name
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

508.29373 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.30101 236.6
[M+Na]+ 531.28295 238.2
[M-H]- 507.28645 244.6
[M+NH4]+ 526.32755 243.6
[M+K]+ 547.25689 230.8
[M+H-H2O]+ 491.29099 230.4
[M+HCOO]- 553.29193 258.0
[M+CH3COO]- 567.30758 246.9
[M+Na-2H]- 529.26840 235.4
[M]+ 508.29318 245.6
[M]- 508.29428 245.6
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