CID 3041252

53736-70-2

Structural Information

Molecular Formula
C19H16N4O5
SMILES
C1=CC=C(C=C1)OCC(COC2=CC=CC3=C2C(=O)C=C(O3)C4=NNN=N4)O
InChI
InChI=1S/C19H16N4O5/c24-12(10-26-13-5-2-1-3-6-13)11-27-15-7-4-8-16-18(15)14(25)9-17(28-16)19-20-22-23-21-19/h1-9,12,24H,10-11H2,(H,20,21,22,23)
InChIKey
CCOFWSKESGMMNT-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-3-phenoxypropoxy)-2-(2H-tetrazol-5-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.11206 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11934 184.5
[M+Na]+ 403.10128 193.2
[M-H]- 379.10478 189.0
[M+NH4]+ 398.14588 189.9
[M+K]+ 419.07522 188.5
[M+H-H2O]+ 363.10932 173.0
[M+HCOO]- 425.11026 200.8
[M+CH3COO]- 439.12591 193.5
[M+Na-2H]- 401.08673 189.7
[M]+ 380.11151 189.0
[M]- 380.11261 189.0
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