CID 988409

2-methyl-4-oxo-3-(1-phenyl-1h-pyrazol-4-yl)-4h-chromen-7-yl acetate

Structural Information

Molecular Formula
C21H16N2O4
SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CN(N=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H16N2O4/c1-13-20(15-11-22-23(12-15)16-6-4-3-5-7-16)21(25)18-9-8-17(27-14(2)24)10-19(18)26-13/h3-12H,1-2H3
InChIKey
LHIITZVFWMPOKV-UHFFFAOYSA-N
Compound name
[2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.111 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11828 182.9
[M+Na]+ 383.10022 200.8
[M+NH4]+ 378.14482 189.9
[M+K]+ 399.07416 195.2
[M-H]- 359.10372 189.5
[M+Na-2H]- 381.08567 192.2
[M]+ 360.11045 187.6
[M]- 360.11155 187.6
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.

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No patent data available for this compound.