CID 206215

4-(diethylamino)methyl-3-nitroxanthen-9-one

Structural Information

Molecular Formula
C18H18N2O4
SMILES
CCN(CC)CC1=C(C=CC2=C1OC3=CC=CC=C3C2=O)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O4/c1-3-19(4-2)11-14-15(20(22)23)10-9-13-17(21)12-7-5-6-8-16(12)24-18(13)14/h5-10H,3-4,11H2,1-2H3
InChIKey
VDGYBMAXKRMNFH-UHFFFAOYSA-N
Compound name
4-(diethylaminomethyl)-3-nitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12665 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.13393 172.4
[M+Na]+ 349.11587 188.6
[M+NH4]+ 344.16047 180.7
[M+K]+ 365.08981 183.4
[M-H]- 325.11937 179.3
[M+Na-2H]- 347.10132 178.9
[M]+ 326.12610 176.8
[M]- 326.12720 176.8
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.