CID 3392253

618444-59-0

Structural Information

Molecular Formula
C18H14ClFN2O3
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NN(C=C3CO)C4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H14ClFN2O3/c19-14-8-13(2-3-15(14)20)22-9-12(10-23)18(21-22)11-1-4-16-17(7-11)25-6-5-24-16/h1-4,7-9,23H,5-6,10H2
InChIKey
OAVRZGLNCBTNOV-UHFFFAOYSA-N
Compound name
[1-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0677 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.074976 182.5
[M+Na]+ 383.056918 192.9
[M-H]- 359.060424 189.5
[M+NH4]+ 378.101523 192.7
[M+K]+ 399.030858 187.9
[M+H-H2O]+ 343.064960 172.5
[M+HCOO]- 405.065901 193.1
[M+CH3COO]- 419.081551 192.8
[M+Na-2H]- 381.042366 184.3
[M]+ 360.06715142 184.9
[M]- 360.06824858 184.9
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.