CID 54678504

Coumatetralyl

Structural Information

Molecular Formula
C19H16O3
SMILES
C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2
InChIKey
ULSLJYXHZDTLQK-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

36
References

4493
Patents

292.10995 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11723 164.5
[M+Na]+ 315.09917 173.0
[M-H]- 291.10267 172.4
[M+NH4]+ 310.14377 179.8
[M+K]+ 331.07311 168.6
[M+H-H2O]+ 275.10721 156.1
[M+HCOO]- 337.10815 182.0
[M+CH3COO]- 351.12380 176.1
[M+Na-2H]- 313.08462 171.3
[M]+ 292.10940 163.6
[M]- 292.11050 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe