CID 3060979

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

Structural Information

Molecular Formula
C19H18N2O3
SMILES
CC(=O)N1[C@H]([C@H]2COC3=C(C2=N1)C=CC(=C3)OC)C4=CC=CC=C4
InChI
InChI=1S/C19H18N2O3/c1-12(22)21-19(13-6-4-3-5-7-13)16-11-24-17-10-14(23-2)8-9-15(17)18(16)20-21/h3-10,16,19H,11H2,1-2H3/t16-,19-/m0/s1
InChIKey
ZMWKNNBUXYRCPY-LPHOPBHVSA-N
Compound name
1-[(3R,3aR)-7-methoxy-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

322.13174 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.139016 175.9
[M+Na]+ 345.120958 184.3
[M-H]- 321.124464 182.4
[M+NH4]+ 340.165563 189.7
[M+K]+ 361.094898 180.7
[M+H-H2O]+ 305.129000 166.6
[M+HCOO]- 367.129941 191.9
[M+CH3COO]- 381.145591 186.7
[M+Na-2H]- 343.106406 178.6
[M]+ 322.13119142 177.9
[M]- 322.13228858 177.9
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.