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]+ 396.239396 198.9
[M+Na]+ 418.221338 201.2
[M-H]- 394.224844 203.2
[M+NH4]+ 413.265943 204.2
[M+K]+ 434.195278 190.4
[M+H-H2O]+ 378.229380 190.7
[M+HCOO]- 440.230321 215.5
[M+CH3COO]- 454.245971 220.5
[M+Na-2H]- 416.206786 202.0
[M]+ 395.23157142 193.8
[M]- 395.23266858 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.