CID 3061053

(1)benzopyrano(4,3-c)pyrazole, 2,3,3a,4-tetrahydro-2-acetyl-7-methoxy-3-(4-methoxyphenyl)-, trans-

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CC(=O)N1[C@H]([C@H]2COC3=C(C2=N1)C=CC(=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C20H20N2O4/c1-12(23)22-20(13-4-6-14(24-2)7-5-13)17-11-26-18-10-15(25-3)8-9-16(18)19(17)21-22/h4-10,17,20H,11H2,1-3H3/t17-,20-/m0/s1
InChIKey
HXIQWVRNYZUYII-PXNSSMCTSA-N
Compound name
1-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

352.1423 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 183.1
[M+Na]+ 375.13152 197.5
[M+NH4]+ 370.17612 190.5
[M+K]+ 391.10546 192.7
[M-H]- 351.13502 187.7
[M+Na-2H]- 373.11697 187.4
[M]+ 352.14175 186.5
[M]- 352.14285 186.5
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.