CID 41302

Ethanone, 1-(2,3-dihydro-1h-inden-5-yl)-2-(4-methyl-1-piperazinyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C16H22N2O
SMILES
CN1CCN(CC1)CC(=O)C2=CC3=C(CCC3)C=C2
InChI
InChI=1S/C16H22N2O/c1-17-7-9-18(10-8-17)12-16(19)15-6-5-13-3-2-4-14(13)11-15/h5-6,11H,2-4,7-10,12H2,1H3
InChIKey
NOJLCYRFVXGDDB-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.17322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.180496 163.1
[M+Na]+ 281.162438 167.8
[M-H]- 257.165944 166.6
[M+NH4]+ 276.207043 179.5
[M+K]+ 297.136378 163.7
[M+H-H2O]+ 241.170480 154.1
[M+HCOO]- 303.171421 178.3
[M+CH3COO]- 317.187071 173.0
[M+Na-2H]- 279.147886 163.5
[M]+ 258.17267142 158.4
[M]- 258.17376858 158.4
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.