CID 3120975

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

Structural Information

Molecular Formula
C20H14BrFN4O
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Br
InChI
InChI=1S/C20H14BrFN4O/c1-11-17-18(12-2-6-14(22)7-3-12)16(10-23)19(24)27-20(17)26(25-11)15-8-4-13(21)5-9-15/h2-9,18H,24H2,1H3
InChIKey
NEXRJXZBWYFHEA-UHFFFAOYSA-N
Compound name
6-amino-1-(4-bromophenyl)-4-(4-fluorophenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0335 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.04078 194.4
[M+Na]+ 447.02272 209.2
[M-H]- 423.02622 200.3
[M+NH4]+ 442.06732 205.1
[M+K]+ 462.99666 193.9
[M+H-H2O]+ 407.03076 183.3
[M+HCOO]- 469.03170 209.1
[M+CH3COO]- 483.04735 203.9
[M+Na-2H]- 445.00817 194.7
[M]+ 424.03295 205.2
[M]- 424.03405 205.2
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.