CID 9864202

249937-52-8

Structural Information

Molecular Formula
C19H18FN3O4
SMILES
C1=CC(=CC(=C1)OCC(CO)O)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N
InChI
InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2
InChIKey
IJDQETGUEUJVTB-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

131
Patents

371.12814 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13542 184.3
[M+Na]+ 394.11736 190.7
[M-H]- 370.12086 187.9
[M+NH4]+ 389.16196 193.1
[M+K]+ 410.09130 185.6
[M+H-H2O]+ 354.12540 173.7
[M+HCOO]- 416.12634 201.7
[M+CH3COO]- 430.14199 214.7
[M+Na-2H]- 392.10281 182.8
[M]+ 371.12759 183.3
[M]- 371.12869 183.3
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