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

0
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 183.7
[M+Na]+ 375.13152 192.3
[M-H]- 351.13502 190.5
[M+NH4]+ 370.17612 196.5
[M+K]+ 391.10546 189.3
[M+H-H2O]+ 335.13956 174.4
[M+HCOO]- 397.14050 199.5
[M+CH3COO]- 411.15615 194.2
[M+Na-2H]- 373.11697 185.4
[M]+ 352.14175 187.9
[M]- 352.14285 187.9
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.