CID 206218

Xanthen-9-one, 3-nitro-4-pyrrolidinylmethyl-

Structural Information

Molecular Formula
C18H16N2O4
SMILES
C1CCN(C1)CC2=C(C=CC3=C2OC4=CC=CC=C4C3=O)[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O4/c21-17-12-5-1-2-6-16(12)24-18-13(17)7-8-15(20(22)23)14(18)11-19-9-3-4-10-19/h1-2,5-8H,3-4,9-11H2
InChIKey
KOHOVIGFGDGQGI-UHFFFAOYSA-N
Compound name
3-nitro-4-(pyrrolidin-1-ylmethyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.111 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11828 170.6
[M+Na]+ 347.10022 186.7
[M+NH4]+ 342.14482 179.1
[M+K]+ 363.07416 183.4
[M-H]- 323.10372 177.7
[M+Na-2H]- 345.08567 177.1
[M]+ 324.11045 174.9
[M]- 324.11155 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.