CID 4597330

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

Structural Information

Molecular Formula
C20H14BrN5O3
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=CC=C3[N+](=O)[O-])C4=CC=C(C=C4)Br
InChI
InChI=1S/C20H14BrN5O3/c1-11-17-18(14-4-2-3-5-16(14)26(27)28)15(10-22)19(23)29-20(17)25(24-11)13-8-6-12(21)7-9-13/h2-9,18H,23H2,1H3
InChIKey
YJLFHLFILPURBR-UHFFFAOYSA-N
Compound name
6-amino-1-(4-bromophenyl)-3-methyl-4-(2-nitrophenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.028 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.03528 204.1
[M+Na]+ 474.01722 209.6
[M+NH4]+ 469.06182 204.6
[M+K]+ 489.99116 208.3
[M-H]- 450.02072 203.1
[M+Na-2H]- 472.00267 204.0
[M]+ 451.02745 202.9
[M]- 451.02855 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.