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 162.0
[M+Na]+ 311.07507 173.1
[M-H]- 287.07857 163.6
[M+NH4]+ 306.11967 172.3
[M+K]+ 327.04901 168.8
[M+H-H2O]+ 271.08311 152.4
[M+HCOO]- 333.08405 180.2
[M+CH3COO]- 347.09970 173.2
[M+Na-2H]- 309.06052 169.0
[M]+ 288.08530 166.7
[M]- 288.08640 166.7
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