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]+ 349.11828 181.4
[M+Na]+ 371.10022 192.1
[M-H]- 347.10372 190.1
[M+NH4]+ 366.14482 192.7
[M+K]+ 387.07416 187.1
[M+H-H2O]+ 331.10826 171.9
[M+HCOO]- 393.10920 200.0
[M+CH3COO]- 407.12485 192.7
[M+Na-2H]- 369.08567 183.4
[M]+ 348.11045 184.4
[M]- 348.11155 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.