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]+ 353.149576 183.7
[M+Na]+ 375.131518 192.3
[M-H]- 351.135024 190.5
[M+NH4]+ 370.176123 196.5
[M+K]+ 391.105458 189.3
[M+H-H2O]+ 335.139560 174.4
[M+HCOO]- 397.140501 199.5
[M+CH3COO]- 411.156151 194.2
[M+Na-2H]- 373.116966 185.4
[M]+ 352.14175142 187.9
[M]- 352.14284858 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.