CID 3120974

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

Structural Information

Molecular Formula
C20H14BrClN4O
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C20H14BrClN4O/c1-11-17-18(14-4-2-3-5-16(14)22)15(10-23)19(24)27-20(17)26(25-11)13-8-6-12(21)7-9-13/h2-9,18H,24H2,1H3
InChIKey
GMRNADMZALPGAS-UHFFFAOYSA-N
Compound name
6-amino-1-(4-bromophenyl)-4-(2-chlorophenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.00394 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.01122 198.3
[M+Na]+ 462.99316 214.2
[M-H]- 438.99666 205.2
[M+NH4]+ 458.03776 209.4
[M+K]+ 478.96710 197.8
[M+H-H2O]+ 423.00120 188.3
[M+HCOO]- 485.00214 209.9
[M+CH3COO]- 499.01779 208.0
[M+Na-2H]- 460.97861 198.7
[M]+ 440.00339 211.9
[M]- 440.00449 211.9
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.