CID 448317

1-acetyl-4-(4-{4-[(2-ethoxyphenyl)thio]-3-nitrophenyl}pyridin-2-yl)piperazine

Structural Information

Molecular Formula
C25H26N4O4S
SMILES
CCOC1=CC=CC=C1SC2=C(C=C(C=C2)C3=CC(=NC=C3)N4CCN(CC4)C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
InChIKey
GKGJFUXSTSUKPB-UHFFFAOYSA-N
Compound name
1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitrophenyl]pyridin-2-yl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

478.16748 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.17476 213.8
[M+Na]+ 501.15670 216.3
[M-H]- 477.16020 221.3
[M+NH4]+ 496.20130 215.6
[M+K]+ 517.13064 205.5
[M+H-H2O]+ 461.16474 204.9
[M+HCOO]- 523.16568 223.9
[M+CH3COO]- 537.18133 230.1
[M+Na-2H]- 499.14215 214.0
[M]+ 478.16693 211.4
[M]- 478.16803 211.4
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