CID 4246374

6-amino-1-(4-bromophenyl)-4-(2-methoxyphenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Structural Information

Molecular Formula
C21H17BrN4O2
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=CC=C3OC)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H17BrN4O2/c1-12-18-19(15-5-3-4-6-17(15)27-2)16(11-23)20(24)28-21(18)26(25-12)14-9-7-13(22)8-10-14/h3-10,19H,24H2,1-2H3
InChIKey
VLXYRHZQLLORPQ-UHFFFAOYSA-N
Compound name
6-amino-1-(4-bromophenyl)-4-(2-methoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.0535 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.06078 197.5
[M+Na]+ 459.04272 211.6
[M-H]- 435.04622 204.4
[M+NH4]+ 454.08732 207.8
[M+K]+ 475.01666 197.2
[M+H-H2O]+ 419.05076 186.9
[M+HCOO]- 481.05170 212.9
[M+CH3COO]- 495.06735 207.1
[M+Na-2H]- 457.02817 198.0
[M]+ 436.05295 210.5
[M]- 436.05405 210.5
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.