CID 15958221

Schembl14015063

Structural Information

Molecular Formula
C24H21N3O4
SMILES
C=CCCC1=C(N=C2C(=CNN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H21N3O4/c1-2-3-9-19-21(26-22-20(24(29)30)14-25-27(22)23(19)28)17-10-12-18(13-11-17)31-15-16-7-5-4-6-8-16/h2,4-8,10-14,25H,1,3,9,15H2,(H,29,30)
InChIKey
FRDGWQWEMJHGHD-UHFFFAOYSA-N
Compound name
6-but-3-enyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

415.1532 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.16048 200.2
[M+Na]+ 438.14242 208.9
[M-H]- 414.14592 205.2
[M+NH4]+ 433.18702 207.3
[M+K]+ 454.11636 200.9
[M+H-H2O]+ 398.15046 189.1
[M+HCOO]- 460.15140 217.2
[M+CH3COO]- 474.16705 208.5
[M+Na-2H]- 436.12787 200.9
[M]+ 415.15265 203.4
[M]- 415.15375 203.4
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

patents stripe