CID 3059204

8-n-dodecyloxy-3-(1h-tetrazol-5-yl)coumarin

Structural Information

Molecular Formula
C22H30N4O3
SMILES
CCCCCCCCCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C22H30N4O3/c1-2-3-4-5-6-7-8-9-10-11-15-28-19-14-12-13-17-16-18(21-23-25-26-24-21)22(27)29-20(17)19/h12-14,16H,2-11,15H2,1H3,(H,23,24,25,26)
InChIKey
UDVWGLQGVCWITF-UHFFFAOYSA-N
Compound name
8-dodecoxy-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

398.23178 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.239056 199.3
[M+Na]+ 421.220998 206.9
[M-H]- 397.224504 200.4
[M+NH4]+ 416.265603 205.8
[M+K]+ 437.194938 200.8
[M+H-H2O]+ 381.229040 187.6
[M+HCOO]- 443.229981 215.6
[M+CH3COO]- 457.245631 220.2
[M+Na-2H]- 419.206446 201.8
[M]+ 398.23123142 207.1
[M]- 398.23232858 207.1
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