CID 3041251

53736-48-4

Structural Information

Molecular Formula
C19H15ClN4O5
SMILES
C1=CC2=C(C(=C1)OCC(COC3=CC=C(C=C3)Cl)O)C(=O)C=C(O2)C4=NNN=N4
InChI
InChI=1S/C19H15ClN4O5/c20-11-4-6-13(7-5-11)27-9-12(25)10-28-15-2-1-3-16-18(15)14(26)8-17(29-16)19-21-23-24-22-19/h1-8,12,25H,9-10H2,(H,21,22,23,24)
InChIKey
WMMASSSXZPGHJX-UHFFFAOYSA-N
Compound name
5-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-2-(2H-tetrazol-5-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

414.0731 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08038 190.1
[M+Na]+ 437.06232 200.3
[M-H]- 413.06582 194.7
[M+NH4]+ 432.10692 195.4
[M+K]+ 453.03626 194.7
[M+H-H2O]+ 397.07036 179.0
[M+HCOO]- 459.07130 201.7
[M+CH3COO]- 473.08695 199.1
[M+Na-2H]- 435.04777 194.2
[M]+ 414.07255 197.3
[M]- 414.07365 197.3
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