CID 5271558

Chembl3273926

Structural Information

Molecular Formula
C21H21NO4
SMILES
CC1(C(=O)C=CC(O1)OC(=O)N(C)C)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H21NO4/c1-21(18(23)13-14-19(26-21)25-20(24)22(2)3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3
InChIKey
TYYVMWTWMVOKBB-UHFFFAOYSA-N
Compound name
[6-methyl-5-oxo-6-(4-phenylphenyl)-2H-pyran-2-yl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.14706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 183.6
[M+Na]+ 374.13628 189.7
[M-H]- 350.13978 195.3
[M+NH4]+ 369.18088 197.0
[M+K]+ 390.11022 188.8
[M+H-H2O]+ 334.14432 174.2
[M+HCOO]- 396.14526 204.9
[M+CH3COO]- 410.16091 217.4
[M+Na-2H]- 372.12173 186.7
[M]+ 351.14651 185.8
[M]- 351.14761 185.8
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

No patent data available for this compound.