CID 135465501

Schembl6451937

Structural Information

Molecular Formula
C18H17FN2O
SMILES
CC1=CC(=C(C=C1C)O)C2=NN(C(=C2)C)C3=CC=CC=C3F
InChI
InChI=1S/C18H17FN2O/c1-11-8-14(18(22)9-12(11)2)16-10-13(3)21(20-16)17-7-5-4-6-15(17)19/h4-10,22H,1-3H3
InChIKey
UGNMWSLGJXVEDE-UHFFFAOYSA-N
Compound name
2-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-4,5-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

296.13248 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13976 168.8
[M+Na]+ 319.12170 180.1
[M-H]- 295.12520 174.9
[M+NH4]+ 314.16630 183.3
[M+K]+ 335.09564 173.5
[M+H-H2O]+ 279.12974 159.1
[M+HCOO]- 341.13068 188.9
[M+CH3COO]- 355.14633 180.8
[M+Na-2H]- 317.10715 168.9
[M]+ 296.13193 169.5
[M]- 296.13303 169.5
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

patents stripe