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 204.9
[M+Na]+ 474.01722 216.7
[M-H]- 450.02072 211.5
[M+NH4]+ 469.06182 213.2
[M+K]+ 489.99116 199.1
[M+H-H2O]+ 434.02526 197.2
[M+HCOO]- 496.02620 220.6
[M+CH3COO]- 510.04185 231.6
[M+Na-2H]- 472.00267 207.2
[M]+ 451.02745 215.4
[M]- 451.02855 215.4
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.