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 172.0
[M+Na]+ 347.10022 179.7
[M-H]- 323.10372 180.2
[M+NH4]+ 342.14482 186.0
[M+K]+ 363.07416 171.8
[M+H-H2O]+ 307.10826 167.8
[M+HCOO]- 369.10920 192.7
[M+CH3COO]- 383.12485 202.3
[M+Na-2H]- 345.08567 179.5
[M]+ 324.11045 172.5
[M]- 324.11155 172.5
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.