CID 5327067

Ro-3201195

Structural Information

Molecular Formula
C19H18FN3O4
SMILES
C1=CC(=CC(=C1)OC[C@H](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/t15-/m0/s1
InChIKey
IJDQETGUEUJVTB-HNNXBMFYSA-N
Compound name
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

118
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.