CID 470398

9-oxoxanthene-3-carbonitrile

Structural Information

Molecular Formula
C14H7NO2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(O2)C=C(C=C3)C#N
InChI
InChI=1S/C14H7NO2/c15-8-9-5-6-11-13(7-9)17-12-4-2-1-3-10(12)14(11)16/h1-7H
InChIKey
JEYQFKQTINBFSK-UHFFFAOYSA-N
Compound name
9-oxoxanthene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

221.04768 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05496 149.8
[M+Na]+ 244.03690 164.6
[M-H]- 220.04040 155.6
[M+NH4]+ 239.08150 167.4
[M+K]+ 260.01084 157.9
[M+H-H2O]+ 204.04494 136.9
[M+HCOO]- 266.04588 169.7
[M+CH3COO]- 280.06153 162.7
[M+Na-2H]- 242.02235 159.6
[M]+ 221.04713 148.6
[M]- 221.04823 148.6
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

patents stripe