CID 3066957

1-(m-nitrophenyl)-4-(2,4,4-trimethylallophanoyl)piperazine

Structural Information

Molecular Formula
C15H21N5O4
SMILES
CN(C)C(=O)N(C)C(=O)N1CCN(CC1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H21N5O4/c1-16(2)14(21)17(3)15(22)19-9-7-18(8-10-19)12-5-4-6-13(11-12)20(23)24/h4-6,11H,7-10H2,1-3H3
InChIKey
SMVXAOVXYIQSFJ-UHFFFAOYSA-N
Compound name
N-(dimethylcarbamoyl)-N-methyl-4-(3-nitrophenyl)piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.15936 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.166636 174.5
[M+Na]+ 358.148578 176.4
[M-H]- 334.152084 180.5
[M+NH4]+ 353.193183 184.6
[M+K]+ 374.122518 172.8
[M+H-H2O]+ 318.156620 169.0
[M+HCOO]- 380.157561 194.6
[M+CH3COO]- 394.173211 212.9
[M+Na-2H]- 356.134026 177.5
[M]+ 335.15881142 171.0
[M]- 335.15990858 171.0
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

patents stripe