CID 59843

104373-53-7

Structural Information

Molecular Formula
C22H29N5O3
SMILES
CC1=C(C(=C(C(=C1C(=O)NCCN2CCN(CC2)C3=CC=CC=N3)C)C)[N+](=O)[O-])C
InChI
InChI=1S/C22H29N5O3/c1-15-17(3)21(27(29)30)18(4)16(2)20(15)22(28)24-9-10-25-11-13-26(14-12-25)19-7-5-6-8-23-19/h5-8H,9-14H2,1-4H3,(H,24,28)
InChIKey
HVIFFYGJBRRCEP-UHFFFAOYSA-N
Compound name
2,3,5,6-tetramethyl-4-nitro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.22705 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.23433 202.5
[M+Na]+ 434.21627 206.1
[M-H]- 410.21977 207.8
[M+NH4]+ 429.26087 207.5
[M+K]+ 450.19021 196.6
[M+H-H2O]+ 394.22431 194.9
[M+HCOO]- 456.22525 218.2
[M+CH3COO]- 470.24090 225.8
[M+Na-2H]- 432.20172 203.3
[M]+ 411.22650 198.9
[M]- 411.22760 198.9
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.