CID 3059205

76239-35-5

Structural Information

Molecular Formula
C25H36N4O3
SMILES
CCCCCCCCCCCCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C25H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-31-22-17-15-16-20-19-21(24-26-28-29-27-24)25(30)32-23(20)22/h15-17,19H,2-14,18H2,1H3,(H,26,27,28,29)
InChIKey
DKSTXPLHXADIBP-UHFFFAOYSA-N
Compound name
8-pentadecoxy-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

440.27875 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.28603 212.3
[M+Na]+ 463.26797 218.3
[M-H]- 439.27147 212.8
[M+NH4]+ 458.31257 216.9
[M+K]+ 479.24191 211.6
[M+H-H2O]+ 423.27601 199.9
[M+HCOO]- 485.27695 227.4
[M+CH3COO]- 499.29260 228.8
[M+Na-2H]- 461.25342 213.2
[M]+ 440.27820 221.0
[M]- 440.27930 221.0
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