CID 3060978

(1)benzopyrano(4,3-c)pyrazole, 2,3,3a,4-tetrahydro-2-acetyl-3-phenyl-, trans-

Structural Information

Molecular Formula
C18H16N2O2
SMILES
CC(=O)N1[C@H]([C@H]2COC3=CC=CC=C3C2=N1)C4=CC=CC=C4
InChI
InChI=1S/C18H16N2O2/c1-12(21)20-18(13-7-3-2-4-8-13)15-11-22-16-10-6-5-9-14(16)17(15)19-20/h2-10,15,18H,11H2,1H3/t15-,18-/m0/s1
InChIKey
RINKURBYSXKKDN-YJBOKZPZSA-N
Compound name
1-[(3R,3aR)-3-phenyl-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

292.1212 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12848 167.6
[M+Na]+ 315.11042 182.7
[M+NH4]+ 310.15502 176.5
[M+K]+ 331.08436 176.9
[M-H]- 291.11392 173.1
[M+Na-2H]- 313.09587 173.9
[M]+ 292.12065 171.4
[M]- 292.12175 171.4
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.