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]+ 361.118276 184.3
[M+Na]+ 383.100218 195.8
[M-H]- 359.103724 194.7
[M+NH4]+ 378.144823 195.6
[M+K]+ 399.074158 191.7
[M+H-H2O]+ 343.108260 174.2
[M+HCOO]- 405.109201 205.8
[M+CH3COO]- 419.124851 196.3
[M+Na-2H]- 381.085666 187.6
[M]+ 360.11045142 191.0
[M]- 360.11154858 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.