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]+ 336.16664 174.5
[M+Na]+ 358.14858 176.4
[M-H]- 334.15208 180.5
[M+NH4]+ 353.19318 184.6
[M+K]+ 374.12252 172.8
[M+H-H2O]+ 318.15662 169.0
[M+HCOO]- 380.15756 194.6
[M+CH3COO]- 394.17321 212.9
[M+Na-2H]- 356.13403 177.5
[M]+ 335.15881 171.0
[M]- 335.15991 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