CID 214649

Brn 1389342

Structural Information

Molecular Formula
C17H11NO3
SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C=C(O3)C#N
InChI
InChI=1S/C17H11NO3/c18-10-14-8-16(19)15-7-6-13(9-17(15)21-14)20-11-12-4-2-1-3-5-12/h1-9H,11H2
InChIKey
KXWDRZJUSGYAEZ-UHFFFAOYSA-N
Compound name
4-oxo-7-phenylmethoxychromene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.07388 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08116 165.0
[M+Na]+ 300.06310 177.4
[M-H]- 276.06660 171.8
[M+NH4]+ 295.10770 179.0
[M+K]+ 316.03704 171.2
[M+H-H2O]+ 260.07114 150.6
[M+HCOO]- 322.07208 184.2
[M+CH3COO]- 336.08773 176.3
[M+Na-2H]- 298.04855 171.8
[M]+ 277.07333 163.3
[M]- 277.07443 163.3
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

patents stripe