CID 16729347

3-[(4-methylpiperazin-1-yl)methyl]-9,9a-dihydro-4ah-xanthen-9-ol

Structural Information

Molecular Formula
C19H24N2O2
SMILES
CN1CCN(CC1)CC2=CC3C(C=C2)C(C4=CC=CC=C4O3)O
InChI
InChI=1S/C19H24N2O2/c1-20-8-10-21(11-9-20)13-14-6-7-16-18(12-14)23-17-5-3-2-4-15(17)19(16)22/h2-7,12,16,18-19,22H,8-11,13H2,1H3
InChIKey
XGQZOVKQPXCLDA-UHFFFAOYSA-N
Compound name
3-[(4-methylpiperazin-1-yl)methyl]-9,9a-dihydro-4aH-xanthen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.18378 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.19106 176.2
[M+Na]+ 335.17300 181.4
[M-H]- 311.17650 179.8
[M+NH4]+ 330.21760 187.7
[M+K]+ 351.14694 176.8
[M+H-H2O]+ 295.18104 165.7
[M+HCOO]- 357.18198 186.2
[M+CH3COO]- 371.19763 184.5
[M+Na-2H]- 333.15845 179.6
[M]+ 312.18323 171.2
[M]- 312.18433 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.