CID 3065926

Brn 5617770

Structural Information

Molecular Formula
C17H16FN3O2
SMILES
CC1=CC(=NC2=C1C=C(C=C2)F)N3C(=C(C(=N3)C)CC(=O)O)C
InChI
InChI=1S/C17H16FN3O2/c1-9-6-16(19-15-5-4-12(18)7-13(9)15)21-11(3)14(8-17(22)23)10(2)20-21/h4-7H,8H2,1-3H3,(H,22,23)
InChIKey
WCWNUBKSZZUXQD-UHFFFAOYSA-N
Compound name
2-[1-(6-fluoro-4-methylquinolin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.12265 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12993 174.5
[M+Na]+ 336.11187 189.2
[M+NH4]+ 331.15647 180.4
[M+K]+ 352.08581 184.4
[M-H]- 312.11537 175.3
[M+Na-2H]- 334.09732 180.0
[M]+ 313.12210 176.8
[M]- 313.12320 176.8
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.