CID 11566004

3-(4-methylpiperazine-1-carbonyl)xanthen-9-one

Structural Information

Molecular Formula
C19H18N2O3
SMILES
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=O)C4=CC=CC=C4O3
InChI
InChI=1S/C19H18N2O3/c1-20-8-10-21(11-9-20)19(23)13-6-7-15-17(12-13)24-16-5-3-2-4-14(16)18(15)22/h2-7,12H,8-11H2,1H3
InChIKey
VNKRPMUVDHMTSO-UHFFFAOYSA-N
Compound name
3-(4-methylpiperazine-1-carbonyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.13174 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13902 174.8
[M+Na]+ 345.12096 183.6
[M-H]- 321.12446 181.1
[M+NH4]+ 340.16556 186.6
[M+K]+ 361.09490 179.3
[M+H-H2O]+ 305.12900 164.2
[M+HCOO]- 367.12994 190.1
[M+CH3COO]- 381.14559 185.2
[M+Na-2H]- 343.10641 180.6
[M]+ 322.13119 175.2
[M]- 322.13229 175.2
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.