CID 470769

5h-[1,3]dioxolo[4,5-f]indol-6-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone

Structural Information

Molecular Formula
C20H18N4O5
SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC4=CC5=C(C=C4N3)OCO5
InChI
InChI=1S/C20H18N4O5/c25-20(17-9-13-10-18-19(29-12-28-18)11-16(13)21-17)23-7-5-22(6-8-23)14-1-3-15(4-2-14)24(26)27/h1-4,9-11,21H,5-8,12H2
InChIKey
LNHAFRNHPNQEEH-UHFFFAOYSA-N
Compound name
5H-[1,3]dioxolo[4,5-f]indol-6-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.12772 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13500 186.6
[M+Na]+ 417.11694 191.0
[M-H]- 393.12044 194.6
[M+NH4]+ 412.16154 193.8
[M+K]+ 433.09088 184.2
[M+H-H2O]+ 377.12498 181.5
[M+HCOO]- 439.12592 199.9
[M+CH3COO]- 453.14157 211.2
[M+Na-2H]- 415.10239 189.9
[M]+ 394.12717 183.6
[M]- 394.12827 183.6
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.