CID 40857

Cromitrile

Structural Information

Molecular Formula
C20H15N5O5
SMILES
C1=CC2=C(C(=C1)OCC(COC3=CC=C(C=C3)C#N)O)C(=O)C=C(O2)C4=NNN=N4
InChI
InChI=1S/C20H15N5O5/c21-9-12-4-6-14(7-5-12)28-10-13(26)11-29-16-2-1-3-17-19(16)15(27)8-18(30-17)20-22-24-25-23-20/h1-8,13,26H,10-11H2,(H,22,23,24,25)
InChIKey
AQMBNKMVOOFSOJ-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-[4-oxo-2-(2H-tetrazol-5-yl)chromen-5-yl]oxypropoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

216
Patents

405.10733 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11461 196.6
[M+Na]+ 428.09655 210.7
[M+NH4]+ 423.14115 197.3
[M+K]+ 444.07049 203.5
[M-H]- 404.10005 192.4
[M+Na-2H]- 426.08200 200.1
[M]+ 405.10678 196.5
[M]- 405.10788 196.5
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