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 184.3
[M+Na]+ 383.10022 195.8
[M-H]- 359.10372 194.7
[M+NH4]+ 378.14482 195.6
[M+K]+ 399.07416 191.7
[M+H-H2O]+ 343.10826 174.2
[M+HCOO]- 405.10920 205.8
[M+CH3COO]- 419.12485 196.3
[M+Na-2H]- 381.08567 187.6
[M]+ 360.11045 191.0
[M]- 360.11155 191.0
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

No patent data available for this compound.