CID 55550

86746-06-7

Structural Information

Molecular Formula
C18H28BrN3O2
SMILES
CC1=CC(=CC(=C1Br)C)OCC(=O)NCCCN2CCN(CC2)C
InChI
InChI=1S/C18H28BrN3O2/c1-14-11-16(12-15(2)18(14)19)24-13-17(23)20-5-4-6-22-9-7-21(3)8-10-22/h11-12H,4-10,13H2,1-3H3,(H,20,23)
InChIKey
QRIFAQAAZFKUPH-UHFFFAOYSA-N
Compound name
2-(4-bromo-3,5-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14378 188.2
[M+Na]+ 420.12572 195.4
[M-H]- 396.12922 193.5
[M+NH4]+ 415.17032 200.6
[M+K]+ 436.09966 183.2
[M+H-H2O]+ 380.13376 184.5
[M+HCOO]- 442.13470 202.6
[M+CH3COO]- 456.15035 221.2
[M+Na-2H]- 418.11117 188.8
[M]+ 397.13595 206.3
[M]- 397.13705 206.3
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

patents stripe