CID 3061173

Brn 5636629

Structural Information

Molecular Formula
C21H32BrN3O2
SMILES
CCCCCCN1CCN(C(=O)C1=O)CC2=CC(=C(C=C2)N(CC)CC)Br
InChI
InChI=1S/C21H32BrN3O2/c1-4-7-8-9-12-24-13-14-25(21(27)20(24)26)16-17-10-11-19(18(22)15-17)23(5-2)6-3/h10-11,15H,4-9,12-14,16H2,1-3H3
InChIKey
PMDHNCWVNYQTDE-UHFFFAOYSA-N
Compound name
1-[[3-bromo-4-(diethylamino)phenyl]methyl]-4-hexylpiperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1678 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.17508 198.8
[M+Na]+ 460.15702 206.2
[M-H]- 436.16052 205.1
[M+NH4]+ 455.20162 210.3
[M+K]+ 476.13096 193.6
[M+H-H2O]+ 420.16506 194.5
[M+HCOO]- 482.16600 213.7
[M+CH3COO]- 496.18165 232.8
[M+Na-2H]- 458.14247 197.6
[M]+ 437.16725 219.3
[M]- 437.16835 219.3
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.