CID 56650312

Rgfp966

Structural Information

Molecular Formula
C21H19FN4O
SMILES
C1=CC=C(C=C1)/C=C/CN2C=C(C=N2)/C=C/C(=O)NC3=C(C=C(C=C3)F)N
InChI
InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)/b7-4+,11-8+
InChIKey
BLVQHYHDYFTPDV-VCABWLAWSA-N
Compound name
(E)-N-(2-amino-4-fluorophenyl)-3-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

68
References

705
Patents

362.1543 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.16158 187.0
[M+Na]+ 385.14352 193.5
[M-H]- 361.14702 192.4
[M+NH4]+ 380.18812 197.4
[M+K]+ 401.11746 185.5
[M+H-H2O]+ 345.15156 175.3
[M+HCOO]- 407.15250 208.7
[M+CH3COO]- 421.16815 218.1
[M+Na-2H]- 383.12897 187.4
[M]+ 362.15375 184.0
[M]- 362.15485 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe