CID 648301

6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4h-pyrano[2,3-c]pyrazole-5-carbonitrile

Structural Information

Molecular Formula
C22H20N4O3
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=C(C(=CC=C3)OC)OC)C4=CC=CC=C4
InChI
InChI=1S/C22H20N4O3/c1-13-18-19(15-10-7-11-17(27-2)20(15)28-3)16(12-23)21(24)29-22(18)26(25-13)14-8-5-4-6-9-14/h4-11,19H,24H2,1-3H3
InChIKey
NMWKXTVRWVZUGE-UHFFFAOYSA-N
Compound name
6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

388.15353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16081 195.6
[M+Na]+ 411.14275 207.2
[M-H]- 387.14625 201.7
[M+NH4]+ 406.18735 204.0
[M+K]+ 427.11669 200.1
[M+H-H2O]+ 371.15079 178.6
[M+HCOO]- 433.15173 210.9
[M+CH3COO]- 447.16738 203.9
[M+Na-2H]- 409.12820 195.2
[M]+ 388.15298 193.5
[M]- 388.15408 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.