CID 135429970

Nsc628694

Structural Information

Molecular Formula
C20H16N2O4
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2C3=NN(C(C3)C4=CC=CC=C4)C=O)O
InChI
InChI=1S/C20H16N2O4/c1-12-9-18(25)26-20-14(12)7-8-17(24)19(20)15-10-16(22(11-23)21-15)13-5-3-2-4-6-13/h2-9,11,16,24H,10H2,1H3
InChIKey
QLTDYGIOVYGJHR-UHFFFAOYSA-N
Compound name
5-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-3-phenyl-3,4-dihydropyrazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.111 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.118276 181.4
[M+Na]+ 371.100218 192.1
[M-H]- 347.103724 190.1
[M+NH4]+ 366.144823 192.7
[M+K]+ 387.074158 187.1
[M+H-H2O]+ 331.108260 171.9
[M+HCOO]- 393.109201 200.0
[M+CH3COO]- 407.124851 192.7
[M+Na-2H]- 369.085666 183.4
[M]+ 348.11045142 184.4
[M]- 348.11154858 184.4
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

No patent data available for this compound.