CID 3679816

618383-27-0

Structural Information

Molecular Formula
C17H14ClFN2O
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2CO)C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H14ClFN2O/c1-11-2-4-12(5-3-11)17-13(10-22)9-21(20-17)14-6-7-16(19)15(18)8-14/h2-9,22H,10H2,1H3
InChIKey
ZRBWLJAWQKOAJF-UHFFFAOYSA-N
Compound name
[1-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.07788 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08516 170.9
[M+Na]+ 339.06710 182.3
[M-H]- 315.07060 176.3
[M+NH4]+ 334.11170 185.1
[M+K]+ 355.04104 174.4
[M+H-H2O]+ 299.07514 161.2
[M+HCOO]- 361.07608 186.6
[M+CH3COO]- 375.09173 182.4
[M+Na-2H]- 337.05255 171.7
[M]+ 316.07733 172.9
[M]- 316.07843 172.9
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.