CID 3067226

80916-84-3

Structural Information

Molecular Formula
C16H18N4O4
SMILES
CCCCOCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C16H18N4O4/c1-2-3-7-22-8-9-23-13-6-4-5-11-10-12(15-17-19-20-18-15)16(21)24-14(11)13/h4-6,10H,2-3,7-9H2,1H3,(H,17,18,19,20)
InChIKey
NDMDPBULLVEFAA-UHFFFAOYSA-N
Compound name
8-(2-butoxyethoxy)-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

330.1328 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14008 175.2
[M+Na]+ 353.12202 185.3
[M-H]- 329.12552 177.5
[M+NH4]+ 348.16662 184.4
[M+K]+ 369.09596 181.2
[M+H-H2O]+ 313.13006 164.6
[M+HCOO]- 375.13100 193.7
[M+CH3COO]- 389.14665 205.0
[M+Na-2H]- 351.10747 181.0
[M]+ 330.13225 182.5
[M]- 330.13335 182.5
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