CID 3067221

80916-79-6

Structural Information

Molecular Formula
C13H12N4O4
SMILES
C1=CC2=C(C(=C1)OCCCO)OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C13H12N4O4/c18-5-2-6-20-10-4-1-3-8-7-9(12-14-16-17-15-12)13(19)21-11(8)10/h1,3-4,7,18H,2,5-6H2,(H,14,15,16,17)
InChIKey
YFLKXPHHBVDVBU-UHFFFAOYSA-N
Compound name
8-(3-hydroxypropoxy)-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

288.08585 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.09313 163.4
[M+Na]+ 311.07507 178.0
[M+NH4]+ 306.11967 168.4
[M+K]+ 327.04901 174.7
[M-H]- 287.07857 164.8
[M+Na-2H]- 309.06052 169.3
[M]+ 288.08530 165.7
[M]- 288.08640 165.7
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