CID 6448040

1-piperazineethanamine, n-(2,6-dimethyl-3-nitro-4-pyridinyl)-4-(3-phenyl-2-propenyl)-, hydrochloride, hydrate (1:3:2.5)

Structural Information

Molecular Formula
C22H29N5O2
SMILES
CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCN(CC2)C/C=C/C3=CC=CC=C3
InChI
InChI=1S/C22H29N5O2/c1-18-17-21(22(27(28)29)19(2)24-18)23-10-12-26-15-13-25(14-16-26)11-6-9-20-7-4-3-5-8-20/h3-9,17H,10-16H2,1-2H3,(H,23,24)/b9-6+
InChIKey
SPMLPBLRZXFVCN-RMKNXTFCSA-N
Compound name
2,6-dimethyl-3-nitro-N-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]pyridin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.23212 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.23940 198.9
[M+Na]+ 418.22134 201.2
[M-H]- 394.22484 203.2
[M+NH4]+ 413.26594 204.2
[M+K]+ 434.19528 190.4
[M+H-H2O]+ 378.22938 190.7
[M+HCOO]- 440.23032 215.5
[M+CH3COO]- 454.24597 220.5
[M+Na-2H]- 416.20679 202.0
[M]+ 395.23157 193.8
[M]- 395.23267 193.8
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.